Journal
2D MATERIALS
Volume 2, Issue 4, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/2053-1583/2/4/044014
Keywords
black phosphorus; band gap; exciton; singlet-triplet splitting; exciton spectra
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Funding
- National Science Foundation (NSF) [DMR-1207141]
- NSF CAREER [DMR-1455346]
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We report first-principles GW-Bethe-Salpeter-equation (BSE) studies of excited-state properties of few-layer black phosphorus (BP) (phosphorene). With improved GW computational methods, we obtained converged quasiparticle band gaps and optical absorption spectra by the single-shot (G(0)W(0)) procedure. Moreover, we reveal fine structures of anisotropic excitons, including the series of one-dimensional like wave functions, spin singlet-triplet splitting, and electron-hole binding energy spectra by solving BSE. An effective-mass model is employed to describe these electron-hole pairs, shedding light on estimating the exciton binding energy of anisotropic two-dimensional semiconductors without expensive ab initio simulations. Finally, the anisotropic optical response of BP is explained by using optical selection rules based on the projected single-particle density of states at band edges.
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