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Dark-exciton energy splitting in monolayer WSe2 : Insights from time-dependent density functional theory by Jia Shi; Volodymyr Turkowski; Talat S. Rahman is a Physics and Astronomy article available to read on EtoBox.

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We present here a formalism based on time-dependent density functional theory to describe characteristics of both intra-and intervalley excitons in semiconductors, the latter of which had remained a challenge. Through the usage of an appropriate exchange-correlation kernel (nanoquanta), we trace the energy difference between the intra-and intervalley dark excitons in monolayer (1L) WSe 2 to the domination of the exchange part in the exchange-correlation energies of these states. Furthermore, our calculated transition contribution maps establish the momentum resolved weights of the electron-hole excitations in both bright and dark excitons thereby providing a comprehensive understanding of excitonic properties of 1L WSe 2 . We find that the states consist of hybridized excitations around the corresponding valleys which leads to brightening of the dark excitons, i.e., significantly decreasing their lifetime which is reflected in the PL spectrum. Using many-body perturbation theory, we calculate the phonon contribution to the energy band gap and the linewidths of the excited electrons, holes, and (bright) exciton to find that as the temperature increases the band gap significantly dec

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Author

Jia Shi; Volodymyr Turkowski; Talat S. Rahman

Publisher

American Physical Society (APS)

Published

2023

Language

EN

Field

Physics and Astronomy (Physical Sciences)