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Role of Defects on Electronic Properties in Various Mono Layer Transition Metal Dichalcogenides
  • Ravinder Pawar
Ravinder Pawar
National Institute of Technology Warangal
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Abstract

The chalcogen vacancy defects in various transition metal dichalcogenides (TMDCs) have been studied using density functional theory (DFT) calculation. Results reveal that (i) the dissociation energy value depends on both nature of chalcogen and transition metal, (ii) the work function depends marginally on the single or double vacancies, (iii) the defect transforms direct band gap to indirect band gap materials (i.e. the pristine materials show KVKC transition whereas defective materials show ΓVKC) and (iii) the d-orbital of the transition metal plays a vital role in the formation of impurity band.

Peer review status:IN REVISION

11 Feb 2021Submitted to International Journal of Quantum Chemistry
12 Feb 2021Assigned to Editor
12 Feb 2021Submission Checks Completed
16 Feb 2021Reviewer(s) Assigned
16 Feb 2021Review(s) Completed, Editorial Evaluation Pending
16 Feb 2021Editorial Decision: Revise Minor