Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides
Abstract
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.
- Authors:
-
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy Nanosciences Inst. at Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division (SC-22.2)
- OSTI Identifier:
- 1544189
- Alternate Identifier(s):
- OSTI ID: 1478571; OSTI ID: 1570228
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 121; Journal Issue: 16; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Refaely-Abramson, Sivan, Qiu, Diana Y., Louie, Steven G., and Neaton, Jeffrey B. Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides. United States: N. p., 2018.
Web. doi:10.1103/PhysRevLett.121.167402.
Refaely-Abramson, Sivan, Qiu, Diana Y., Louie, Steven G., & Neaton, Jeffrey B. Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides. United States. https://doi.org/10.1103/PhysRevLett.121.167402
Refaely-Abramson, Sivan, Qiu, Diana Y., Louie, Steven G., and Neaton, Jeffrey B. Tue .
"Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides". United States. https://doi.org/10.1103/PhysRevLett.121.167402. https://www.osti.gov/servlets/purl/1544189.
@article{osti_1544189,
title = {Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides},
author = {Refaely-Abramson, Sivan and Qiu, Diana Y. and Louie, Steven G. and Neaton, Jeffrey B.},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.121.167402},
journal = {Physical Review Letters},
number = 16,
volume = 121,
place = {United States},
year = {Tue Oct 16 00:00:00 EDT 2018},
month = {Tue Oct 16 00:00:00 EDT 2018}
}
Web of Science
Figures / Tables:
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