Point defects in CdTe and CdTeSe alloy: a first principles investigation with DFT+U

TL;DR

This study uses DFT+U calculations to analyze intrinsic and extrinsic defects in CdTe and CdTeSe alloys, revealing their impact on electrical and optical properties relevant for optoelectronic devices.

Contribution

It provides a comprehensive first-principles analysis of defect formation and effects in CdTe and CdTeSe alloys, including dopant-induced defects, which was previously lacking.

Findings

Defects significantly influence electrical properties.

Dopants like Cu and group V elements alter defect behavior.

Insights aid in optimizing material performance for devices.

Abstract

CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can significantly affect their performance. As a result, understanding the defect formation and recombination processes in CdTe and CdTeSe alloy is of great importance. In recent years, density functional theory (DFT) calculations have emerged as a powerful tool for investigating the properties of defects in semiconductors. In this paper, we use DFT+U calculations to comprehensively study the properties of intrinsic defects as well as extrinsic defects induced by commonly used dopants, such as Cu and group V elements, in CdTe and CdTeSe alloy. This work provides insights into the effects of these defects on the electrical and optical properties of the material.