First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
Abstract
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electron and hole mobilities. Over the last decades, our understanding of carrier mobilities has largely been shaped by experimental investigations and empirical models. Recently, advances in electronic structure methods for real materials have made it possible to study these properties with predictive accuracy and without resorting to empirical parameters. These new developments are unlocking exciting new opportunities, from exploring carrier transport in quantum matter to in silico designing new semiconductors with tailored transport properties. In this article, we review the most recent developments in the area of ab initio calculations of carrier mobilities of semiconductors. Our aim is threefold: to make this rapidly-growing research area accessible to a broad community of condensed-matter theorists and materials scientists; to identify key challenges that need to be addressed in order to increase the predictive power of these methods; and to identify new opportunities for increasing the impact of these computational methods on the science and technology of advanced materials. The review is organized in three parts. In the first part, we offer a brief historical overview of approaches to the calculation of carrier mobilities,…
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