Journal
PHYSICAL REVIEW B
Volume 92, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.92.115438
Keywords
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Funding
- National Science Foundation [DMR-1207141]
- National Basic Research Program of China [2012CB619304]
- National Natural Science Foundation of China [11474012]
- China Scholarship Council
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1207141] Funding Source: National Science Foundation
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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 1T ReS2 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.
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