Renormalization of the quasiparticle band gap in doped two-dimensional materials from many-body calculations

Article

关键词: GREENS-FUNCTION;    ELECTRON-GAS;    COMPRESSIBILITY;    FERROMAGNETISM;   

DOI  :  10.1103/PhysRevB.96.155410

来源: SCIE

【 摘 要 】

Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at the low doping density that is most relevant to realistic experiments and devices. Here we develop a first-principles-based effective-mass model within the GW approximation and show a dramatic band-gap renormalization of a few hundred meV for typical 2D semiconductors. Moreover, we reveal the roles of different many-electron interactions: The Coulomb-hole contribution is dominant for low doping densities while the screened-exchange contribution is dominant for high doping densities. Three prototypical 2D materials are studied by this method: h-BN, MoS2, and black phosphorus, covering insulators to semiconductors. Especially, anisotropic black phosphorus exhibits a surprisingly large band-gap renormalization because of its smaller density-of-state that enhances the screened-exchange interactions. Our work demonstrates an efficient way to accurately calculate band-gap renormalization and provides quantitative understanding of doping-dependent many-electron physics of general 2D semiconductors.

【 授权许可】

Free