Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal
Sivan Refaely-Abramson1,2, Diana Y Qiu1,3, Steven G Louie1,3
1Department of Physics, University of California at Berkeley, Berkeley, California 94720, USA.
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.
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