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.
@article{arxiv.1808.00359,
title = {Quick-start guide for first-principles modelling of semiconductor interfaces},
author = {Ji-Sang Park and Young-Kwang Jung and Keith T. Butler and Aron Walsh},
journal= {arXiv preprint arXiv:1808.00359},
year = {2018}
}