First-principles study of defect properties in TlBr

Abstract

Thallium bromide (TlBr) is a promising semiconductor for the fabrication of radiation detectors because of its large carrier mobility and high gamma-ray stopping power. It is also known that the serious degradation of performance is often observed in TlBr-based detectors during the device operation, probably due to the carrier transport degradation caused by the appearance of some crystal defects. However, the origin of such defects is still unknown at present. In this work, we study electronic properties of defects in TlBr and clarify the origin of degradation, using the first-principles calculations.