Bing Huang Group

165. S. Li, A. Gali, and B. Huang, “Computation-aided design solid state defects for quantum information processing”, Newton in press (2026).

164. X. Sui, J. F. Wang, X. Shao, and B. Huang, “Structural features and electronic properties of La4Ni3O10 with oxygen vacancies”, Phys. Rev. B 113, 045106 (2026).

163. Y. Zhao, M. Xu, L. Ao, F. Lin, X. Han, H. Qi, K. Zhang, H. Leng, Y. Chen, W. Yang, X. Wu, Y. Zhao, H. Xiao, B. Huang, Y. Liu, H. Yuan, Y. Li, and L. Qiao, “Electrical transport and dimensionality control in infinite-layer nickelates”, SCIENCE CHINA Physics (2026).

162. Y. Li, C. Wu, X. Sun, L. Ye, Y. Lu, H. -Q. Lin, W. Duan, and B. Huang, “Design principles and anomalous nonlinear optics of two-dimensional intrinsic Janus structures”, Newton 2, 100368 (2026).

161. X. Sun, C. Wu, Y. Li, L. Ye, B. Cui, Z. Jiang, and B. Huang, “Exciton Engineering of Nonlinear Optics in a Two-dimensional Janus System”, JACS 147, 45294 (2025).

160. J. Liu, Y. Gao, X. Yan, Y. Li, C. Zhang, L. Liu, B. Huang, and Z. Zeng, “Multidimensional Defect Identification of Semiconductors in Nonequilibrium”, Nature Communications 16, 10684 (2025).

159. P. Li, J. Zhou, S. Li, P. Udvarhelyi, J. Xu, C. Li, B. Huang, G. Guo, and A. Gali, “Non-invasive bioinert room-temperature quantum sensor from silicon carbide qubits”, Nature Materials 24, 1913 (2025).

158. L. Yang, Z. Wang, C. Chen, J. Dong, D. Li, B. Huang, D. Liu, and B. Cui, “Chirality-dependent Orbital Bulk Photovoltaic Effect in 1D Helical Nanowire”, Nano Lett. 25, 14967 (2025).

157. P. Li, B. Huang, and S. Li, “Stark shift from quantum defects in hexagonal boron nitride”, Phys. Rev. B 112, 075201 (2025).

156. Q. Duan, Z. Jia, Z. Fan, R. Ma, K. Guo, J. Meng, B. Huang, T. Ma, “Breathing-Driven Metal-Insulator Transition in Correlated Kagome Systems”, Chin. Phys. Lett. 42, 090712 (2025).

155. C. Chen, C. Chen, K. Li, X. Sui, W. Long, H. Yang, and B. Huang, “Enhancement of dominant dxy-wave pairing in the overdoped Hubbard model with next-nearest hopping t'”, Phys. Rev. B 112,115148 (2025).

154. L. Yang, Z. Wang, Q. Gao, J. Dong, D. Li, B. Huang, D. Liu, and B. Cui, “Spin-triplet polarization of Majorana zero modes in a one-dimensional chiral nanowire”, Phys. Rev. B 112, 075405 (2025).

153. K. Liu, X. Sun, P. Cheng, Z. Li, P. Li, D. Jia, S. Zhao, X. Yang, X. Wang, L. Ye, S. Xia, S. Zhang, Y. Chen, T. Gan, J. Li, X. Zhang, J. Xu, A. Nie, B. Huang, and H. Gou, “Optimized Synthesis and Characterization of Janus RhSeCl with Uniform Anionic Valences, Nonlinear Optical and Optoelectronic Properties”, Advanced Science 22, e05279 (2025).

152. P. Li, P. Udvarhelyi, B. Huang, and A. Gali, “Solid State Defect Emitters With no Electrical Activity”, Advanced Science 22, e03350 (2025).

151. Y. Zhao, H. Jin, Z. Han, X. Zhao, Y. Ren, R. Zhang, X. Zhou, W. Duan, B. Huang, Yu Zhang, and Lin He, “Realization of fractional-layer transition metal dichalcogenides”, Nature Communications 16, 3659 (2025).

150. W. Tan, Y. Li, J. F. Wang, and B. Huang, “Understanding spin textures in PT-broken systems through universal symmetry-constrained rules”, Newton 1, 100069 (2025).

149. H. Yang, X. Han, X. Yang, Y. Song, B. Chen, Z. Chen, G. Ju, F. Xu, N. Tang, T. Yu, X. Wang, W. Ge, B. Huang, and B. Shen, “Atomistic understanding of dislocation climb in nitride semiconductors: Role of asymmetric jogs”, Phys. Rev. Lett. 134, 056102 (2025).

148. X. Sui, H. Jin, S. Gao, J. Wang, X. Shao, and B. Huang, “Formation of unusual oxygen-vacancy chains in nickelate La₃Ni₂O₇”, Phys. Rev. B 110, 205125 (2024).

147. C. Chen, P. Zhong, X. Sui, R. Ma, Y. Liang, S. Hu, T. Ma, H.-Q. Lin, and B. Huang, “Charge Stripe Manipulation of Superconducting Pairing Symmetry Transition”, Nature Communications 15, 5902 (2024).

146. K. Fan, H. Jin, B. Huang, G. Duan, R. Yu, Z. Liu, H. Xia, L. Liu, Y. Zhang, T. Xie, Q. Tang, G. Chen, W. Zhang, F. C. Chen, X. Luo, W. J. Lu, Y. P. Sun, Y.-S. Fu, “Artificial superconducting Kondo lattice in a van der Waals heterostructure”, Nature Communications 15, 8797 (2024).

145. Y. Lu, Y. Li, and B. Huang, “Recent Progress on Photoinduced Phase Transitions in Materials from First-principles Calculations”, Computational Materials Today 2100012 (2024).

144. H. Jin, W. Tan, and B. Huang, “Incognizant 1T/1H charge-density-wave phases in monolayer NbTe₂”, Nano Lett. 24, 10892 (2024).

143. X. Jiang, L. Kang, L. Ye, X. Chen, and B. Huang, “Ultra-Sensitive Bulk Piezophotovoltaic Effect in NaBa(P,Bi) Alloy Under Topological Phase Transition”, Adv. Funct. Mater. 34, 202403473 (2024).

142. L. Hu, D. Liu, F. Zheng, X. Yang, Y. Yao, B. Shen, and B. Huang, “Hybrid van der Waals epitaxy”, Phys. Rev. Lett. 133, 046102 (2024).

141. P. Ye, W. Wang, X. Li, Z. Qiao, Y. Lu, B. Huang, L. Bai, L. Chen, X. Tu, R. Li, G. Yang, G. Lv, “Near-infrared laser induced direct ignition of 4,4',5,5'-tetranitro-1H,1'H-[2,2'-biimidazole]-1,1'-diamine by constructing diverse crystal structures”, Chemical Engineering Journal 490, 151781 (2024).

140. H. Qi, X. Sui, X. Han, B. Huang, H. Xiao, and L. Qiao, “Electronic structure of nickelate superconductor NdNiO₂H_x (x = 0, 0.25, 0.5) under different strains”, Phys. Rev. Mater. 8, 064802 (2024).

139. X. Sui, X. Han, H. Jin, X. Chen, L. Qiao, X. Shao, and B. Huang, “Electronic properties of the bilayer nickelates R₃Ni₂O₇ with oxygen vacancies (R = La or Ce)”, Phys. Rev. B 109, 205156 (2024).

138. X. Sui, X. Han, H. Jin, X. Wu, L. Qiao, X. Shao, and B. Huang, “Electronic Properties of Hydrogen Doped Square-Planar Nickelates”, Phys. Rev. B 109, 155156 (2024).

137. S. Han, L. Ye, Y. Li, and B. Huang, “Theoretical Understanding of Nonlinear Optical Properties in Solids: A Perspective”, J. Phys. Chem. Lett. 15, 3323 (2024).

136. Y. Cai, Y. Wang, Z. Hao, Y. Liu, X. Sui, Z. Liang, X. Ma, F. Zhang, Z. Shen, C. Zhang, Z. Jiang, Y. Yang, W. Liu, Q. Jiang, Z. Liu, M. Ye, D. Shen, H. Gao, H. Xiao, Z. Liu, Z. Sun, Y. Liu, S. Cui, J. Chen, L. Wang, C. Liu, J. Lin, B. Huang, Z. Wang, X. Chen, J. Mei, J. Wang, C. Chen, “Emergence of Quantum Confinement in Topological Kagome Superconductor CsV₃Sb₅”, Commun. Mater. 5, 31 (2024).

135. J. Chen, L. Hong, B. Huang, and H. J. Xiang, “Ferroelectric Switching Assisted by Laser Illumination”, Phys. Rev. B 109, 094102 (2024).

134. H. Qi, X. Han, X. Sui, B. Huang, H. Xiao, and L. Qiao, “Impact of Polarity Mismatch in Infinite-Layer Nickelates”, ACS Appl. Mater. Interfaces 16, 10924 (2024).

133. Z. Liu, H. Jin, Y. Zhang, K. Fan, L. Zhu, W. Zhang, B. Huang, and Y. Fu, “Charge-density Wave Mediated Quasi-one-dimensional Kondo Lattice in Stripe-phase Monolayer 1T-NbSe₂”, Nature Commun. 15, 1039 (2024).

132. M. Xu, Y. Zhao, X. Ding, H. Leng, S. Zhang, J. Gong, H. Xiao, X. Zu, H. Luo, K. Zhou, B. Huang, and L. Qiao, “Optimization for Epitaxial Fabrication of Infinite-layer Nickelate Superconductors”, Frontiers of Physics 19, 33209 (2024).

131. C. Chen, Z. Fan, R. Ma, Y. Pan, Y. Liang, B. Huang, and T. Ma, “Stripe Order Manipulated Dominant Pairing Symmetry in the Hubbard Model”, Phys. Rev. B 109, 045101 (2024).

130. Y. Cai, J. Wang, Y. Wang, Z. Hao, Y. Liu, L. Zhou, X. Sui, Z. Jiang, S. Xu, H. Ge, X. Ma, C. Zhang, Z. Shen, Y. Yang, Q. Jiang, Z. Liu, M. Ye, D. Shen, Y. Liu, S. Cui, L. Wang, C. Liu, J. Lin, B. Huang, L. Wu, J. Zhuang, H. He, W. Zhang, J. Mei, and C. Chen, “Type-II Dirac Nodal Lines in a Double-Kagome-Layered Semimetal”, Adv. Elec. Mater. 9, 2300212 (2023).

129. X. Zuo, Y. Feng, N. Liu, B. Huang, M. Liu, D. Liu, and B. Cui, “Layer Number Dependent Spin Hall Effects in Transition Metal Monocarbides M₂C (M = V, Nb, Ta)”, Phys. Rev. B 108, 195129 (2023).

128. X. Han, P. Li, X. Sui, H. Jin, F. Luo, L. Qiao, and B. Huang, “Intermediate Ground States of Hydrogen in LaNiO₂: A First-principles Study”, Phys. Rev. B 108, 165145 (2023).

127. L. Ye, W. Zhou, D. Huang, X. Jiang, X. Cao, S. Yan, X. Wang, D. Jia, Q. Guo, D. Jiang, Y. Wang, X. Wu, X. Zhang, Y. Li, H. Lei, H. Gou, and B. Huang, “Manipulation of Nonlinear Optical Responses in Layered Ferroelectric Niobium Oxide Dihalides”, Nature Commun. 14, 5911 (2023).

126. H. Jin, X. Chen, L. Qiao, and B. Huang, “Electronic Correlation-driven Exotic Quantum Phase Transitions in Infinite-layer Manganese Oxide”, Phys. Rev. B 108, 054106 (2023).

125. P. Li, P. Udvarhelyi, S. Li, B. Huang, and A. Gali, “Carbon Cluster Emitters in Silicon Carbide”, Phys. Rev. B 108, 085201 (2023).

124. B. Shao, X. Jiang, J. Berges, S. Meng, and B. Huang, “Engineering Interlayer Hybridization in Energy Space via Dipolar Overlayers”, Chin. Phys. Lett. (Express Letter) 40, 087303 (2023).

123. X. Jiang, L. Kang, J. Wang, and B. Huang, “Giant Bulk Electrophotovoltaic Effect in Heteronodal-line Systems”, Phys. Rev. Lett. 130, 256902 (2023).

122. Y. Liu, Y. Wang, Y. Cai, Z. Hao, X. Ma, L. Wang, C. Liu, J. Chen, L. Zhou, J. Wang, S. Wang, H. He, Y. Liu, S. Cui, B. Huang, J. Wang, C. Chen, and J.-W. Mei, “Doping Evolution of Superconductivity, Charge Order, and Band Topology in Hole-doped Topological Kagome Superconductors Cs(V_1−xTi_x)₃Sb₅”, Phys. Rev. Mater. 7, 064801 (2023).

121. B. Huang, “What are the Roles of Hydrogen in Infinite-layer Nickelates?”, Chin. Phys. Lett. 40, 057403 (2023).

120. B. Yang, Y. Li, H. Xiang, H. Lin, and B. Huang, “Moiré Magnetic Exchange Interactions in Twisted Magnets”, Nature Comput. Sci. 3, 314 (2023).

119. J. Chen, Y. Li, H. Yu, Y. Yang, H. Jin, B. Huang, H. J. Xiang, “Light-induced Magnetic Phase Transition in van der Waals Antiferromagnets”, Sci. Chin. Phys. 66, 277511 (2023).

118. X. Huang, X. Jiang, B. Huang, and S. Zhou, “Nonlocal Optical Conductivity of Fermi Surface Nesting Materials”, Sci. Chin. Phys. 66, 247011 (2023).

117. X. Sui, J. Wang, C. Chen, X. Ding, K.-J. Zhou, C. Cao, L. Qiao, H. Lin, and B. Huang, “Hole-doping-dependent Electronic Instability and Electron-Phonon Coupling in Infinite-layer Nickelates”, Phys. Rev. B 107, 075159 (2023).

116. X. Ding, C. C. Tam, X. Sui, Y. Zhao, M. Xu, J. Choi, H. Leng, J. Zhang, M. Wu, H. Xiao, X. Zu, M. Garcia-Fernandez, S. Agrestini, X. Wu, Q. Wang, P. Gao, S. Li, B. Huang, K. J. Zhou, and L. Qiao, “Critical Role of Hydrogen for Superconductivity in Nickelates”, Nature 50, 615 (2023).

115. J. Liu, P. Li, Q. Zheng, C. Zhang, Y. Li, Y. Zhang, G. Zhao, X. Yan, B. Huang, and Z. Zeng, “Carrier Capture Dynamics of Deep-level Defects in Neutron-Irradiated Si with Improved Intra-cascade Potential”, IEEE Trans. Nucl. Sci. 70, 113 (2023).

114. H. Huang, X. Yan, X. Yang, W. Yan, Z. Qi, S. Wu, Z. Shen, N. Tang, F. Xu, X. Wang, W. Ge, B. Huang, and B. Shen, “Identification of Carbon Location in p-type GaN: Synchrotron X-ray Absorption Spectroscopy and Theory”, Appl. Phys. Lett. 121, 252101 (2022).

113. S. Zhang, B. Yang, Z. Liu, X. Zu, D. O. Scanlon, B. Huang, L. Qiao, and H. Xiao, “Tunable Interface States Driven by Ferroelectric Polarization Discontinuity in BiFeO₃-based Superlattice”, Appl. Phys. Lett. 121, 221601 (2022).

112. X. Jiang, L. Ye, X. Wu, L. Kang, and B. Huang, “Role of Large Rashba Spin-Orbit Coupling in Second-order Nonlinear Optical Effects of Polar BiB₃O₆”, Phys. Rev. B 106, 195126 (2022).

111. C. Chen, R. Ma, X. Sui, Y. Liang, B. Huang, and T. X. Ma, “Antiferromagnetic Fluctuations and Dominant dxy-wave Pairing Symmetry in Nickelate-based Superconductors”, Phys. Rev. B 106, 195112 (2022).

110. P. Li, X. Jiang, M. Huang, L. Kang, S. Chen, A. Gali, and B. Huang, “Defect Engineering of Second-harmonic Generation in Nonlinear Optical Semiconductors”, Cell Reports Physical Science 3, 101111 (2022).

109. H. Jin, Y. Li, J. Chen, B. Shao, and B. Huang, “Generating Two-dimensional Ferromagnetic Charge Density Wave via External Field”, Phys. Rev. B 106, 165112 (2022).

108. W. Tan, X. Jiang, Y. Li, X. Wu, J. Wang, and B. Huang, “A Unified Understanding of Diverse Spin Textures of Kramers–Weyl Fermions in Nonmagnetic Chiral Crystals”, Adv. Funct. Mater. 32, 2208023 (2022).

107. Y. Li, B. S. Yang, S. Xu, B. Huang, and W. H. Duan, “Emergent Phenomena in Magnetic Two-Dimensional Materials and van der Waals Heterostructures”, ACS Appl. Electron. Mater. 4, 3278 (2022).

106. C. C. Tam, J. Choi, X. Ding, S. Agrestini, A. Nag, M. Wu, B. Huang, H. Luo, P. Gao, M. Carcia-Fernandez, L. Qiao, and K. Zhou, “Charge Density Waves in Infinite-layer NdNiO₂ Nickelates”, Nature Mater. 21, 1116 (2022).

105. Z. Hao, Y. Cai, Y. Liu, Y. Wang, X. Sui, X. Ma, Z. Shen, Z. Jiang, Y. Yang, W. Liu, Q. Jiang, Z. Liu, M. Ye, D. Shen, Y. Liu, S. Cui, J. Chen, L. Wang, C. Liu, J. Lin, J. F. Wang, B. Huang, J. Mei, and C. Chen, “Dirac Nodal Lines and Nodal Loops in Topological Kagome Superconductor CsV₃Sb₅”, Phys. Rev. B 106, L081101 (2022).

104. X. R. Han, Y. Li, P. Li, X. L. Yan, X.-Q. Wu, and B. Huang, “A Comparable Study of Defect Diffusion and Recombination in Si and GaN”, J. Appl. Phys. 132, 045701 (2022).

103. Y. Li, S. Xu, J. Wang, C. Wang, B. Yang, H. Lin, W. H. Duan, and B. Huang, “Interplay between Quantum Anomalous Hall Effect and Magnetic Skyrmions”, PNAS 119, e2122952119 (2022).

102. S. Qiao, Y. Wu, X. Yan, B. Monserrat, S.-H. Wei, and B. Huang, “Temperature Effect on Charge-state Transition Levels of Defects in Semiconductors”, Phys. Rev. B 105, 115201 (2022).

101. D. Liu, L. Hu, X. Yang, Z. Zhang, H. Yu, F. Zheng, Y. Feng, J. Wei, Z. Cai, Z. Chen, C. Ma, F. Xu, X. Wang, W. Ge, K. Liu, B. Huang, and B. Shen, “Polarization-driven-orientation Selective Growth of Single-crystalline III-nitride Semiconductors on Arbitrary Substrates”, Adv. Funct. Mater. 41, 2113211 (2022).

100. X. Ding, S. Shen, H. Leng, M. Xu, Y. Zhao, J. Zhao, X. Sui, X. Wu, H. Xiao, X. Zu, B. Huang, H. Luo, P. Yu, and L. Qiao, “Stability of Superconducting Nd₀.₈Sr₀.₂NiO₂ Thin Films”, Sci. Chin. Phys. 65, 267411 (2022).

99. X. Jiang, L. Kang, and B. Huang, “Role of Interlayer Coupling in the Second Harmonic Generation of Bilayer Transition-metal Dichalcogenides”, Phys. Rev. B 105, 045415 (2022).

98. X. Ding, B. Yang, H. Leng, J. H. Jang, J. Zhao, C. Zhang, Y. He, S. Zhang, G. Cao, J. Zhang, R. Mishra, P. Yang, J. Yi, D. Qi, Z. Gai, X. Zu, S. Li, B. Huang, A. Borisevich, and L. Qiao, “Crystal Symmetry Engineering in Epitaxial Perovskite Superlattices”, Adv. Funct. Mater. 38, 6466 (2021).

97. Z. Liu, S. Qiao, B. Huang, Q. Tang, Z. Ling, W. Zhang, H. Xia, X. Liao, H. Shi, W. Mao, G. Zhu, J. Lu, Y. Fu, “Charge Transfer Gap Tuning via Structural Distortion in Monolayer 1T-NbSe₂”, Nano Lett. 21, 7005 (2021).

96. X. L. Yan, P. Li, S.-H. Wei, and B. Huang, “Universal Theory and Basic Rules of Strain-Dependent Doping Behaviors in Semiconductors”, Chin. Phys. Lett. (Express Letter) 38, 087103 (2021).

95. L. Kang, P. Gong, Z. S. Lin, and B. Huang, “Deep-Ultraviolet Nonlinear Optical van der Waals Beryllium Borates”, Angew. Chem. Int. Ed. 133, 16816 (2021).

94. P. Li, X. L. Yan, P. Dong, and B. Huang, “Electronic and Doping Properties of Hexagonal Silicon Carbide with Stacking Faults Induced Cubic Inclusions”, J. Appl. Phys. 129, 235703 (2021).

93. B. Yang, B. Shao, J. F. Wang, Y. Li, C. Y. Yam, S. B. Zhang, and B. Huang, “Realization of Semiconducting Layered Multiferroic Heterojunctions via Asymmetrical Magnetoelectric Coupling”, Phys. Rev. B (Letter) 103, L201405 (2021).

92. X. Sui, J. F. Wang, C. Yam, and B. Huang, “Two-Dimensional Magnetic Anionic Electrons in Electrides: Generation and Manipulation”, Nano Lett. 21, 3813 (2021).

91. L. Kang, G. He, X. Zhang, J. Li, Z. S. Lin, and B. Huang, “Alloy Engineering of Polar (Si,Ge)₂N₂O System for Controllable Second Harmonic Performance”, Inorganic Chemistry 60, 7381 (2021).

90. J. F. Wang, X. Sui, W. H. Duan, F. Liu, and B. Huang, “Density-independent Plasmons for Terahertz-Stable Topological Metamaterials”, PNAS 118, e2023029118 (2021).

89. X. Zuo, Q. Gao, X. Sui, X. Xu, X. Jiang, L. Han, H. Li, D. Li, D. Liu, B. Huang, and B. Cui, “Giant and Robust Intrinsic Spin Hall Effects in Metal Dihydrides: A First-Principles Prediction”, Phys. Rev. B 103, 125159 (2021).

88. S. Zhang, J. Wang, S. Wen, M. Jiang, H. Xiao, X. Ding, N. Wang, X. Li, X. Zu, S. Li, C. Yam, B. Huang, and L. Qiao, “Approaching Charge Separation Efficiency to Unity without Charge Recombination”, Phys. Rev. Lett. 126, 176401 (2021).

87. L. Hu, B. Huang, and F. Liu, “Atomistic Mechanism Underlying the Si(111)-(7×7) Surface Reconstruction Revealed by Artificial Neural-Network Potential”, Phys. Rev. Lett. 126, 176101 (2021).

86. P. Dong, X. L. Yan, L. Zhang, S. Jin, F. Dai, Y. Zhang, Y. Cui, X. Yu, and B. Huang, “Relating Gain Degradation to Defects Production in Neutron-Irradiated 4H-SiC Transistors”, IEEE Trans. Nucl. Sci. 68, 312 (2021).

85. P. Dong, P. Li, L. Zhang, Y. Cui, and B. Huang, “Atomistic Mechanism of 4H-SiC/SiO₂ Interface Carrier-Trapping Effects on Breakdown-Voltage Degradation in Power Devices”, Phys. Rev. Appl. 15, 034007 (2021).

84. J. Wang, J. Niu, B. Shao, G. Yang, C. Lu, M. Li, Z. Zhou, X. Chuai, J. Chen, N. Lu, B. Huang, Y. Wang, L. Li, and M. Liu, “A Tied Fermi Liquid to Luttinger Liquid Model for the Explanation of Nonlinear Transport in Conducting Polymers”, Nature Commun. 12, 58 (2021).

83. J. Xu, J.-B. Liu, B.-X. Liu, and B. Huang, “Exotic Structural and Optoelectronic Properties of Layered Halide Double Perovskite Polymorphs”, Adv. Funct. Mater. 31, 2008620 (2020).

82. S. Shen, B. Shao, C. Wen, X. Yuan, J. Gao, Z. Nie, X. Luo, B. Huang, Y. Sun, S. Meng, and S. Yan, “Single-Water-Dipole-Layer-Driven Reversible Charge Order Transition in TaS₂”, Nano Lett. 20, 8854 (2020).

81. L. Kang, X. Liu, Z. Lin, and B. Huang, “Layered Oxide B₂S₂O₉ with a Deep-Ultraviolet Band Gap and a Strong and Robust Second-Harmonic Generation”, Phys. Rev. B 102, 205424 (2020).

80. J. Xu, J.-B. Liu, J. F. Wang, B.-X. Liu, and B. Huang, “Response to Comment on Prediction of Novel p-type Transparent Conductors in Layered Double Perovskites: A First-Principles Study”, Adv. Funct. Mater. 30, 2003149 (2020).

79. L. Kang, F. Liang, Z. S. Lin, and B. Huang, “Deep-Ultraviolet Nonlinear Optical Crystals by Design: A Computer-Aided Modeling Blueprint from First Principles”, Science China Mater. 63, 1597 (2020).

78. X. L. Yan, P. Li, L. Kang, S.–H. Wei, and B. Huang, “First-Principles Study of Electronic and Diffusion Properties of Intrinsic Defects in 4H-SiC”, J. Appl. Phys. 101, 054201 (2020).

77. S. Q. Du, J. F. Wang, L. Kang, B. Huang, and W. H. Duan, “Giant Enhancement of Solid Solubility in Monolayer Alloys by Selective Orbital Coupling”, Phys. Rev. B 101, 054201 (2020).

76. B. Cui, X. Zheng, J. Wang, D. Liu, S. Xie, and B. Huang, “Realization of Lieb Lattice in Covalent-Organic Frameworks with Tunable Topology and Magnetism”, Nature Commun. 11, 66 (2020).

75. J. Xu, C. Xu, J.-B. Liu, L. Bellaiche, H. J. Xiang, B. X. Liu, and B. Huang, “Prediction of Room-Temperature Half-Metallicity in Layered Halide Double Perovskites”, NPJ Comput. Mater. 5, 114 (2019).

74. J. Wang, X. Sui, S. Gao, W. H. Duan, F. Liu, and B. Huang, “Anomalous Dirac Plasmons in 1D Topological Electrides”, Phys. Rev. Lett. 123, 206402 (2019).

73. L. Kang, X. Zhang, F. Liang, Z. Lin, and B. Huang, “Poly(difluorophosphazene) as the First Deep-Ultraviolet Nonlinear Optical Polymer Material: A First-principles Prediction”, Angew. Chem. Int. Ed. 58, 10250 (2019).

72. J. Xu, J. Liu, B.–X. Liu, J. F. Wang, and B. Huang, “Defect Engineering of Grain Boundaries in Lead-Free Halide Double Perovskites for Better Optoelectronic Performance”, Adv. Funct. Mater. 29, 1805870 (2019).

71. J. Xu, J. Liu, B.–X. Liu, and B. Huang, “Unique Ion Diffusion Properties in Lead-free Halide Double Perovskites: A First-principles Study”, J. Power Sources 412, 689 (2019).

70. L. Kang, F. Liang, Z. Lin, and B. Huang, “Prediction of MCO [M = S, (Cl₂B)₃B] Systems with Giant Optical Birefringence and Nonlinearity in the Deep-Ultraviolet Region”, Inorganic Chemistry 58, 77 (2019).

69. J. Wang, Y. Liu, K.–H. Jin, X. Sui, W. H. Duan, F. Liu, and B. Huang, “Pseudo Dirac Nodal Sphere Semimetal”, Phys. Rev. B (RC) 98, 201112(R) (2018).

68. L. Kang, F. Liang, Z. Lin, F. Liu, and B. Huang, “Cyano-Based Materials with Giant Optical Anisotropy and Second Harmonic Generation Effect”, Inorganic Chemistry 57, 15001 (2018).

67. L. Hu, L. Kang, J. L. Yang, B. Huang, and F. Liu, “Significantly Enhanced Magnetoresistance in Monolayer WTe₂ via Heterojunction Engineering: A First-principles Study”, Nanoscale 10, 22231 (2018).

66. C. Huang, J. Feng, F. Wu, D. Ahmed, B. Huang, H.–J. Xiang, K. Deng, and E. Kan, “Toward Intrinsic Room-temperature Ferromagnetism in Two-dimensional Semiconductors”, J. Am. Chem. Soc. 140, 11519 (2018).

65. L. Kang, F. Liang, P. Gong, Z. Lin, F. Liu, and B. Huang, “Removal of A-Site Alkali and Alkaline Earth Metal Cations in KBe₂BO₃F₂-Type Layered Structures to Enhance the Deep-Ultraviolet Nonlinear Optical Capability”, Inorganic Chemistry 57, 11146 (2018).

64. L. Kang, F. Liang, P. Gong, Z. Lin, F. Liu, and B. Huang, “Two Novel Deep-Ultraviolet Nonlinear Optical Crystals with Shorter Phase-Matching Second Harmonic Generation than KBe₂BO₃F₂: A First-Principles Prediction”, Phys. Status Solidi RRL 12, 1800276 (2018).

63. L. Hu, H. Huang, Z. Wang, W. Jiang, X. Ni, Y. Zhou, V. Zielasek, M. G. Lagally, B. Huang, and F. Liu, “Ubiquitous Ideal Spin-Orbit Coupling in a Screw Dislocation in Semiconductors”, Phys. Rev. Lett. 121, 066401 (2018).

62. J. Xu, J.–B. Liu, B.–X. Liu, S.–N. Li, S.–H. Wei, and B. Huang, “Design of n-type Transparent Conducting Oxides: The Case of Transition Metal Doping in In₂O₃”, Adv. Elec. Mater. 4, 1700553 (2018).

61. J. Xu, J.–B. Liu, J. F. Wang, B.–X. Liu, and B. Huang, “Prediction of Novel p-type Transparent Conductors in Layered Double Perovskites: A First-principles Study”, Adv. Funct. Mater. 28, 1800332 (2018).

60. J. Wang, X. Sui, W. Shi, J. Pan, S. Zhang, F. Liu, S.–H. Wei, Q. Yan, and B. Huang, “Prediction of Ideal Topological Semimetals with Triply Degenerate Points in the NaCu₃Te₂ Family”, Phys. Rev. Lett. 119, 256402 (2017).

59. J. Xu, J. B. Liu, B. X. Liu, and B. Huang, “Intrinsic Defect Physics in Indium-Based Lead-Free Halide Double Perovskites”, J. Phys. Chem. Lett. 8, 4391 (2017).

58. B. Cui, B. Huang, C. Li, X. Zhang, K. Jin, L. Zhang, W. Jiang, D. Liu, and F. Liu, “Creation of Half-metallic f-orbital Dirac Fermion with Superlight Elements in Orbital-Designed Molecular Lattice”, Phys. Rev. B 96, 085134 (2017).

57. T. Zhang, Y. Wang, K. Appusamy, B. Huang, J. Wang, F. Liu, S. Blair, S. Guruswamy, and A. Nahata, “Gallium Platinum Alloys – A New Material System for UV Plasmonics”, Opt. Mater. Exp. 7, 2880 (2017).

56. L. Zhang, F. Zhai, K. Jin, B. Huang, B. Cui, Z. Wang, J. Q. Lu, and F. Liu, “Quantum Spin Hall Effect and Tunable Spin Transport in As-Graphene”, Nano Lett. 7, 4359 (2017).

55. B. Huang, K. Jin, B. Cui, F. Zhai, J. W. Mei, and F. Liu, “Bending Strain Engineering in Quantum Spin Hall System for Controlling Spin Currents”, Nature Commun. 8, 15850 (2017).

54. J. Xu, J. Liu, B. Huang, S. Li, B. X. Liu, “The Role of Negatively Charged Oxygen Vacancies upon β-MnO₂ Conductivity”, Acta Mater. 131, 88 (2017).

53. X. Li, Z. Hu, and B. Huang, “Phase Diagram and Superconductivity of Compressed Zirconium Hydrides”, PCCP 19, 3538 (2016).

52. K. Wang, B. Huang, M. Tian, F. Ceballos, M.–W. Lin, M. Mahjouri-Samani, A. Boulesbaa, A. A. Puretzky, C. M. Rouleau, M. Yoon, H. Zhao, K. Xiao, G. Duscher, and D. B. Geohegan, “Interlayer Coupling in Twisted WSe₂/WS₂ Bilayer Heterostructures Revealed by Optical Spectroscopy”, ACS Nano 10, 6612 (2016).

51. L. Zhang, Z. F. Wang, B. Huang, B. Cui, Z. M. Wang, S. Du, H. J. Gao, and F. Liu, “Intrinsic Two-Dimensional Organic Topological Insulators in Metal-DCA Lattices”, Nano Lett. 16, 2072 (2016).

50. X. Li, M.–W. Lin, J. Lin, B. Huang, A. A. Puretzky, K. Wang, C. Rouleau, D. B. Geohegan, and K. Xiao, “Two-dimensional GaSe/MoSe₂ Misfit Bilayer Heterojunctions by Van der Waals Epitaxy”, Science Advances 2, e1501882 (2016).

49. J. Koo, H. Bae, L. Kang, B. Huang, and H. Lee, “Calcium-decorated carbon nanostructures for the selective capture of carbon dioxide”, PCCP 18, 29086 (2016).

48. B. Huang, K. Jin, H. L. Zhuang, L. Zhang, and F. Liu, “Interface Orbital Engineering of Large-gap Topological States: Decorating Gold in Si(111) Surface”, Phys. Rev. B 93, 115117 (2016).

47. J.-S. Park, B. Huang, S.–H. Wei, J. Kang, and W. E. McMahon, “Period-doubling reconstructions of semiconductor partial dislocations”, NPG Asia Materials 7, e216 (2015).

46. A. Boulesbaa, B. Huang, K. Wang, M. W. Lin, M. Mahjouri-Samani, C. Rouleau, M. Yoon, B. G. Sumpter, A. Puretzky, and D. Geohegan, “Observation of two distinct negative trions in tungsten disulfide monolayers”, Phys. Rev. B 92, 115443 (2015).

45. B. Huang, M. Yoon, B. G. Sumpter, S.–H. Wei, and F. Liu, “Alloy Engineering of Defect Properties in Semiconductors: Suppression of Deep Levels in Transition-Metal Dichalcogenides”, Phys. Rev. Lett. 115, 126806 (2015).

44. X. Li, L. Basile, B. Huang, C. Ma, J. Lee, I. Vlassiouk, A. A. Puretzky, M.–W. Lin, M. Yoon, M. Chi, J. C. Idrobo, C. Rouleau, B. G. Sumpter, D. B. Geohegan, and K. Xiao, “Van der Waals Epitaxial Growth of Two-Dimensional Single-Crystalline GaSe Domains on Graphene”, ACS Nano 9, 8078 (2015).

43. S. R. Wagner*, B. Huang*, C. Park*, J. Feng, M. Yoon, and P. Zhang, “Growth of Metal Phthalocyanine on Deactivated Semiconducting Surfaces Steered by Selective Orbital Coupling”, Phys. Rev. Lett. 115, 096101 (2015).

42. B. Huang, H. L. Zhuang, M. Yoon, S.–H. Wei, and B. G. Sumpter, “Highly Stable Two-dimensional Silicon Phosphides: Different Stoichiometries and Exotic Electronic Properties”, Phys. Rev. B (RC) 91, 121401R (2015).

41. H. X. Deng, B. Huang, and S.–H. Wei, “Stable interface structures of heterovalent semiconductor superlattices: The case of (GaSb)_n(ZnTe)_n”, Comput. Mater. Sci. 98, 340 (2014).

40. H. J. Xiang, B. Huang, E. Kan, S.–H. Wei, and X. G. Gong, “Reply to Comment on Towards Direct-gap Silicon Phases by Inverse Band Structure Design Approach”, Phys. Rev. Lett. 112, 199802 (2014).

39. B. Huang, H. Deng, H. Lee, M. Yoon, B. G. Sumpter, S. C. Sean, and S.–H. Wei, “Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene”, Phys. Rev. X 4, 021029 (2014).

38. J. Koo, M. Park, S. Hwang, B. Huang, Y. Kwon, B. Jang, and H. Lee, “Widely Tunable Band Gap of Graphdiyne: An Ab initio Study”, PCCP 16, 8935 (2014).

37. J. Koo, B. Huang, H. Lee, G. Kim, J. Nam, Y. Kwon, and H. Lee, “Tailoring the Electronic Band Gap of Graphyne”, JPCC 118, 2463 (2014).

36. B. Huang, S. Chen, H. Deng, L.–W. Wang, M. A. Contreras, R. Noufi, and S.–H. Wei, “Origin of Reduced Efficiency in Cu(In,Ga)Se₂ Solar Cells with High Ga Concentration: Alloy Solubility versus Intrinsic Defects”, IEEE J. Photovoltaics 4, 477 (2014).

35. B. Huang, H. J. Xiang, and S.–H. Wei, “Chemical Functionalization of Silicene: Spontaneous Structural Transition and Exotic Electronic Properties”, Phys. Rev. Lett. 111, 145502 (2013).

34. I. L. Repins, H. Moutinho, S. G. Choi, A. Kanevce, D. Kuciauskas, P. Dippo, C. Beall, J. Carapella, C. DeHart, B. Huang, and S.–H. Wei, “Indications of Short Minority Carrier Lifetime in Kesterite Solar Cells”, J. Appl. Phys. 114, 084507 (2013).

33. P. Xu, S. Y. Chen, B. Huang, H. J. Xiang, X.–G. Gong, and S.–H. Wei, “Stability and Electronic Structure of Cu₂ZnSnS₄ Surfaces: First-Principles Study”, Phys. Rev. B 88, 045427 (2013).

32. J. Koo, H. J. Hwang, B. Huang, H. Lee, H. Lee, M. Park, Y. Kwon, S.–H. Wei, and H. Lee, “Exotic Geometrical and Electronic Properties in Hydrogenated Graphyne”, JPCC 117, 11960 (2013).

31. S. Majety, J. Li, W. P. Zhao, B. Huang, S.–H. Wei, J. Y. Lin, and H. X. Jiang, “Hexagonal Boron Nitride and 6H-SiC Heterostructure”, Appl. Phys. Lett. 102, 213505 (2013).

30. Q. Shu, J. Yang, S. Chen, B. Huang, H. J. Xiang, X.–G. Gong, and S.–H. Wei, “Cu₂Zn(Sn,Ge)Se₄ and Cu₂Zn(Sn,Si)Se₄ Alloys as Photovoltaic Materials: Structural and Electronic Properties”, Phys. Rev. B 85, 115208 (2013).

29. H. J. Xiang, B. Huang, E. Kan, S.–H. Wei, and X. G. Gong, “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”, Phys. Rev. Lett. 110, 118702 (2013).

28. B. Huang, H. J. Xiang, Q. Xu, and S.–H. Wei, “Overcoming the Phase Inhomogeneity in Chemically Functionalized Graphene: The Case of Graphene Oxides”, Phys. Rev. Lett. 110, 085501 (2013).

27. Q. Xu, B. Huang, Y. Zhao, Y. Yan, R. Noufi, and S.–H. Wei, “Crystal and Electronic Structures of CuxS Solar Cell Absorbers”, Appl. Phys. Lett. 100, 061906 (2012).

26. B. Huang and H. Lee, “Defect and Impurity Properties of Hexagonal Boron Nitride: A First-Principles Calculations”, Phys. Rev. B 86, 245406 (2012).

25. B. Huang, X. K. Cao, H. X. Jiang, J. Y. Lin, and S.–H. Wei, “Origin of the Significantly Enhanced Optical Transistors in Layered Boron Nitride”, Phys. Rev. B 86, 155202 (2012).

24. B. Huang, H. J. Xiang, J. Yu, and S.–H. Wei, “Effective Control of the Charge and Magnetic States of Transition-Metal Atoms on Single-Layer Boron Nitride”, Phys. Rev. Lett. 108, 206802 (2012).

23. H. J. Xiang, B. Huang, Z. Y. Li, S –H. Wei, J. L. Yang, X. G. Gong, “Ordered Semiconducting Nitrogen-Graphene Alloys”, Phys. Rev. X 2, 011003 (2012).

22. B. Huang, H. Lee, B. –L. Gu, F. Liu, and W. H. Duan, “Edge stability of boron nitride nanoribbons and its application in designing hybrid BNC structures”, Nano Res. 5, 62 (2012).

21. B. Huang and S. –H. Wei, “Comment on Mechanisms of Postsynthesis Doping of Boron Nitride Nanostructures with Carbon from First-principles Simulations”, Phys. Rev. Lett. 107, 239601 (2011).

20. B. Huang, Q. Xu, and S. –H. Wei, “Theoretical study of corundum as an ideal gate dielectric material for graphene transistors”, Phys. Rev. B 84, 155406 (2011).

19. B. Huang, J. Yu, and S. –H. Wei, “Strain control of magnetism in graphene decorated by transition-metal atoms”, Phys. Rev. B 84, 075415 (2011).

18. B. Huang, H. J. Xiang, and S. –H. Wei, “Controlling doping in graphene through a SiC substrate: a first-principles study”, Phys. Rev. B (RC) 83, 161405R (2011).

17. B. Huang, “Electronic properties of boron and nitrogen doped graphene nanoribbons and its application for graphene electronics”, Phys. Lett. A 375, 845 (2011).

16. B. Huang, Z. Li, Y. –W. Son, G. Kim, W. H. Duan, and J. Ihm, “Multiple localized states and magnetic orderings in partially open zigzag carbon nanotube superlattices: An ab initio study”, J. Chem. Phys. 133, 084702 (2010).

15. Z. Li, B. Huang, and W. H. Duan, “The half-metallicity of zigzag graphene nanoribbons with asymmetric edge terminations”, J. Nanosci. Nanotech. 10, 5374 (2010).

14. H. Lee, B. Huang, W. H. Duan, and J. Ihm, “Releasing H2 molecules with a partial pressure difference without the use of temperature”, Phys. Rev. B 82, 085439 (2010).

13. H. Lee, B. Huang, W. H. Duan, and J. Ihm, “Beryllium-dihydrogen complexes on nanostructures”, Appl. Phys. Lett. 96, 143120 (2010).

12. H. Lee, B. Huang, W. H. Duan, and J. Ihm, “Ab initio study of beryllium-decorated fullerenes for hydrogen storage”, J. Appl. Phys. 107, 084304 (2010).

11. B. Huang, C. Si, H. Lee, J. Wu, B. –L. Gu, and W. H. Duan, “Intrinsic half-metallic of BN-C nanotubes”, Appl. Phys. Lett. 97, 043115 (2010).

10. B. Huang, M. Liu, N. Su, J. Wu, W. H. Duan, B. –L. Gu, and F. Liu, “Quantum manifestations of graphene edge stress and edge instability: a first-principle study”, Phys. Rev. Lett. 102, 166404 (2009).

9. B. Huang, Y. –W. Son, G. Kim, W. H. Duan, and J. Ihm, “Electronic and magnetic properties of partially open carbon nanotubes”, J. Am. Chem. Soc. 131, 17919 (2009).

8. B. Yan, K. Tomatsu, B. Huang, A. L. da Rosa, G. Zhou, B. –L. Gu, W. H. Duan, F. Komori, and T. Frauenheim, “Structural and electronic properties of Ge-Si, Sn-Si, and Pb-Si dimers on Si (001) from density-functional calculations”, Phys. Rev. B 79, 235437 (2009).

7. B. Huang, Q. Yan, Z. Li, and W. H. Duan, “Towards graphene nanoribbon-based electronics”, Front. Phys. (Invited Review) 4, 269 (2009).

6. F. Ouyang, B. Huang, Z. Li, J. Xiao, H. Wang, and H. Xu, “Chemical functionalization of graphene nanoribbons by carboxyl groups on stone-wales defects”, JPCC 112, 12003 (2008).

5. B. Huang, F. Liu, J. Wu, B. –L. Gu, and W. H. Duan, “Suppression of spin polarization in graphene nanoribbons by edge defects and impurities”, Phys. Rev. B 77, 153411 (2008).

4. B. Huang, H. Lee, W. H. Duan, and J. Ihm, “Hydrogen storage in alkali-metal-decorated organic molecules”, Appl. Phys. Lett. 93, 063107 (2008).

3. B. Huang, Z. Li, Z. Liu, G. Zhou, S. Hao, J. Wu, B. –L. Gu, and W. H. Duan, “Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor”, JPCC 112, 13442 (2008).

2. B. Huang, Q. Yan, G. Zhou, J. Wu, B. –L. Gu, W. H. Duan, and F. Liu, “Making a field effect transistor on a single graphene nanoribbon by selective doping”, Appl. Phys. Lett. 91, 253122 (2007).

1. Q. Yan, B. Huang, J. Yu, F. Zheng, J. Zang, J. Wu, B. –L. Gu, F. Liu, and W. H. Duan, “Intrinsic current-voltage characteristics of graphene nanoribbon transistors and effect of edge doping”, Nano Lett. 7, 1469 (2007).