1. Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study
- Author
-
Muhammad Tayyab, Qurat ul Ain Asif, Waqar Adil Syed, Akhtar Hussain, and Shafqat Nabi
- Subjects
Materials science ,Dopant ,Band gap ,business.industry ,Organic Chemistry ,Doping ,Catalysis ,Computer Science Applications ,Inorganic Chemistry ,Electronegativity ,Semiconductor ,Computational Theory and Mathematics ,Chemical physics ,Electrical resistivity and conductivity ,Vacancy defect ,Monolayer ,Physical and Theoretical Chemistry ,business - Abstract
We investigated the geometrical and electronic properties of copper-doped MoS2 by first principles calculations. The doping is done by Cu substitution with Mo (1 to 4 atoms) accompanied by study of S vacancies. Our outcomes show that the concentration of doping and vacancy of S leads to determine and finely tune the band gap in the range of 0.16 to 1.95 eV. This fine tuning of band gap results due to variation in concentration of impurity, changing dopant site, and production of S vacancies. The resulting arrangements show significant charge redistribution on replacement of local atoms with foreign atoms dictated by electronegativity determined from the Bader analysis. In addition, bonding mechanism occurring due to substitution of foreign elements is discussed. These results give pleasing data regarding fine desired value of the band gap of the MoS2 which helps its utilization in semiconductor and other opto-electronic devices in addition to understanding the electrical conductivity.
- Published
- 2021