AI Article Synopsis
- The study focused on how copper (Cu) doping affects the geometrical and electronic characteristics of molybdenum disulfide (MoS) by replacing one to four molybdenum (Mo) atoms and analyzing sulfur (S) vacancies.
- Doping concentration and S vacancies allow for precise tuning of the band gap in MoS, varying it from 0.16 to 1.95 eV, which is influenced by the level of impurity and the positioning of the dopant.
- The findings highlight significant charge redistribution due to electronegativity differences among atoms, providing valuable insights for the optimization of MoS for semiconductor and optoelectronic applications.
Article Abstract
We investigated the geometrical and electronic properties of copper-doped MoS 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 MoS which helps its utilization in semiconductor and other opto-electronic devices in addition to understanding the electrical conductivity.
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| http://dx.doi.org/10.1007/s00894-021-04834-w | DOI Listing |
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