Su-Huai Wei

Jun 5, 2024 | link.aps.org | Xuefen Cai |Optoelectronic Engineering |Su-Huai Wei

Forming a semiconductor alloy is a common practice to extend material properties for specific applications. While empirical continuous rules have been proposed and extensively validated to predict property changes in conventional alloys, there are certain isovalent alloys that exhibit discontinuous variations in electronic structures, defying the application of established rules. However, the underlying cause of this phenomenon has not been clearly stated.

Mar 31, 2023 | nature.com | Xie Zhang |Su-Huai Wei

AbstractConventional computational approaches for modeling defects face difficulties when applied to complex materials, mainly due to the vast configurational space of defects. In this Perspective, we discuss the challenges in calculating defect properties in complex materials, review recent advances in computational techniques and showcase new mechanistic insights developed from these methods.