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arXiv · 1808.00359

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

Ji-Sang Park·Young-Kwang Jung·Keith T. Butler·Aron Walsh
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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.

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Ji-Sang Park, Young-Kwang Jung, Keith T. Butler, Aron Walsh. 2018-08-01. Quick-start guide for first-principles modelling of semiconductor interfaces. https://doi.org/10.1088/2515-7655%2Faad928

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