Year: 2026
Type: article
Abstract: 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 physical interpretation of the calculation, and discuss how machine-learned interatomic potentials can help sample the relevant configurations for subsequent electronic structure calculations.
Source: ACS Materials Au
Author: Julia Wiktor
Institution: Chalmers University of Technology
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,500
OpenAlex ID: W7212067109