Quasiparticle band gaps, excitonic effects, and anisotropic optical properties of the monolayer distorted1Tdiamond-chain structuresReS2andReSe2

2015/08/31 by Hongxia Zhong, Hong-Xia Zhong, Shiyuan Gao +3 · 4 citations
Chemistry · Materials Science · Physics and Astronomy · #2D Materials and Applications #Anisotropy #Atomic physics #Band gap #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Excited state #Exciton #Graphene research and applications #MXene and MAX Phase Materials #Materials science #Molecular physics #Monolayer #Nanotechnology #Optics #Optoelectronics #Physical chemistry #Physics #Polarization (electrochemistry) #Quasiparticle #Semiconductor #cond-mat.mes-hall #cond-mat.mtrl-sci #physics.comp-ph

paper · pdf · doi:10.1103/physrevb.92.115438

arxiv created 2015/09/08 · openalex publication_date 2015/09/23 · arxiv updated 2015/10/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

We report many-body perturbation theory calculations of excited-state properties of distorted 1T diamond-chain monolayer rhenium disulfide (ReS₂) and diselenide (ReSe₂). Electronic self-energy substantially enhances their quasiparticle band gaps and, surprisingly, converts monolayer ReSe₂ to a direct-gap semiconductor, which was, however, regarded to be an indirect one by density-functional-theory calculations. Their optical absorption spectra are dictated by strongly bound excitons. Unlike hexagonal structures, the lowest-energy bright exciton of distorted 1TReS₂ exhibits a perfect figure-eight shape polarization dependence but those of ReSe₂ only exhibit a partial polarization dependence, which results from two nearly degenerated bright excitons whose polarization preferences are not aligned. Our first-principles calculations are in excellent agreement with experiments and pave the way for optoelectronic applications.

Citations

• Generalized Gradient Approximation Made Simple
• Single-layer MoS2 transistors
• Electron-hole excitations and optical spectra from first principles
• The electronic properties of graphene
• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Valley-selective circular dichroism of monolayer molybdenum disulphide

Cited by

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