期刊
PHYSICAL REVIEW LETTERS
卷 121, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.121.167402
关键词
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资金
- Center for Computational Study of Excited State Phenomena in Energy Materials - U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under as part of the Computational Materials Sciences Program [DE-AC02-05CH11231]
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy
- Rothschild fellowship
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
We study the effect of point-defect chalcogen vacancies on the optical properties of monolayer transition metal dichalcogenides using ab initio GW and Bethe-Salpeter equation calculations. We find that chalcogen vacancies introduce unoccupied in-gap states and occupied resonant defect states within the quasiparticle continuum of the valence band. These defect states give rise to a number of strongly bound defect excitons and hybridize with excitons of the pristine system, reducing the valley-selective circular dichroism. Our results suggest a pathway to tune spin-valley polarization and other optical properties through defect engineering.
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