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

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.

arXiv comment10 pages, 23 figures

References in corpus (6)

• First-principles theory of nonradiative carrier capture via multiphonon emission
• Rapid Recombination by Cadmium Vacancies in CdTe
• Lone-pair effect on carrier capture in Cu${}_2$ZnSnS${}_4$ solar cells
• Finite size scaling as a cure for supercell approximation errors in calculations of neutral native defects in InP
• What Causes High Resistivity in CdTe
• Anharmonic Lattice Relaxation during Non-radiative Carrier Capture