Effects of Selenium Doping in Zinc Telluride from First Principles

• Published in: Journal of physical chemistry. C Vol. 126; no. 50; pp. 21348 - 21355
• Main Authors: Baker, Jonathon N., Roy, Utpal N.
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 22.12.2022
• Subjects: C: Physical Properties of Materials and Interfaces; defects; density functional theory; dopants; doped semiconductors; II-VI semiconductors; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; materials modeling
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.2c05168

Point defects and compensation in zinc telluride have been subjects of study for several decades due to the compound’s scientific/technological applications. Despite this, there remains some disagreement in the literature as to the fine details of its defect chemistry. Recently, it has also come under renewed interest due to the emerging Cd(1–x)Zn x Te(1–y)Se y material family, used in nuclear radiation detector applications. In this article, we use state-of-the-art computational tools to re-examine the native defect chemistry of ZnTe and explore how it changes upon addition of selenium using density functional theory with screened hybrid exchange–correlation functionals, thermochemical models of the equilibration environment, and statistical mechanics models of the point defect ensemble.