Toward Realistic Modeling of Complex Semiconductors

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15 Nov 2026 0 comments

Complex semiconductors are increasingly used in energy conversion, optoelectronics, and photocatalysis. Their performance is often controlled by local atomic environments that are not represented by a single ideal crystal structure. In this Perspective, I discuss how atomistic models can include effects such as thermal motion, disorder, charge localization, defects, and interfaces when these are relevant to the property of interest. I focus on examples where including these effects changes the...