Understanding and predicting excitons and their dynamics are central to photocatalytic materials. First, I will show you our developed time dependent density functional theory (TDDFT) which can predict exciton dispersion and exciton-phonon coupling in semiconducting and insulating solids. Using the developed TDDFT method, we have computed the exciton band structure and exciton–phonon coupling strength in transition metal dichalcogenide monolayers. We also performed noncollinear TDDFT simulations of moiré excitons and moiré magnetism in a twisted magnetic CrSBr bilayer. Localized one-dimensional moiré excitons are predicted to form if the interlayer coupling is ferromagnetic. Exciton energy modulation by magnons is estimated and dependence of the exciton oscillator strength on the twist angle and interlayer coupling is analyzed. Electric field is found to induce net magnetic moments in bright moiré excitons, endowing them with exceedingly long lifetimes.

张续, 加州州立大学北岭分校物理系副教授。主要从事二维材料、光伏材料、燃料电池催化等新能源领域的研究。发展了多尺度、大尺度第一原理计算方法, 并应用这些方法研究功能材料光激发特性以及材料力学性能。迄今已在国际著名学术期刊Nature, Science, Nature Commun., Science Adv., PNAS, JACS等共发表学术论文110余篇。