Ab initio real-time quantum dynamics of charge carriers in momentum space

Zhenfa Zheng, Yongliang Shi*, Jin Jian Zhou, Oleg V. Prezhdo, Qijing Zheng*, Jin Zhao*

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

19 引用 (Scopus)

摘要

Application of the non-adiabatic molecular dynamics (NAMD) approach is limited to studying carrier dynamics in the momentum space, as a supercell is required to sample the phonon excitation and electron–phonon (e–ph) interaction at different momenta in a molecular dynamics simulation. Here we develop an ab initio approach for the real-time charge carrier quantum dynamics in the momentum space (NAMD_k) by directly introducing e–ph coupling into the Hamiltonian based on the harmonic approximation. The NAMD_k approach maintains the zero-point energy and includes memory effects of carrier dynamics. The application of NAMD_k to the hot carrier dynamics in graphene reveals the phonon-specific relaxation mechanism. An energy threshold of 0.2 eV—defined by two optical phonon modes—separates the hot electron relaxation into fast and slow regions with lifetimes of pico- and nanoseconds, respectively. The NAMD_k approach provides an effective tool to understand real-time carrier dynamics in the momentum space for different materials.

源语言英语
页(从-至)532-541
页数10
期刊Nature Computational Science
3
6
DOI
出版状态已出版 - 6月 2023

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