Quick-start guide for first-principles modelling of semiconductor interfaces

TL;DR

This paper provides a practical guide for constructing and analyzing first-principles models of semiconductor interfaces, emphasizing best practices and examples relevant to solar cell technology.

Contribution

It offers a comprehensive overview of modeling techniques and analysis methods for semiconductor interfaces using density functional theory, tailored for researchers in the field.

Findings

Guidelines for atomic model construction

Analysis techniques for bonding and band offsets

Application examples in perovskite solar cells

Abstract

Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermoelectrics (heat transport). Advances in computer power and algorithms means that first-principles models of interfacial processes in realistic systems are now possible using accurate approaches such as density functional theory. In this `quick-start guide', we discuss the best practice in how to construct atomic models between two materials and analysis techniques appropriate to probe changes in local bonding and electronic band offsets. A number of examples are given related to perovskite solar cells.