Phonon-limited carrier mobility modeling of two-dimensional semiconductors based on first principles

Two-dimensional semiconductors are set to form the foundation of next-generation electronic and optoelectronic devices such as field-effect transistors, solar cells, and light-emitting devices. carrier mobility is one of the key properties that determines the device performance, such as the switching frequency, the photoelectric efficiency, and so on. The correct evaluation of carrier mobility requires accurate modeling of both the electronic and vibrational properties of a material, and thus it is an intrinsically difficult problem as one cannot focus on only one of the two sets of properties. In this review, we will cover some of the basic aspects of the theoretical calculation of carrier mobility. We will progress from some fundamental models of condensed matter physics to then introduce more advanced and state-of-the-art tools nowadays used to evaluate carrier mobility for a variety of systems. We will also discuss the recent progress of carrier mobility simulations based on first principles for 2D materials with different crystal lattice structures and the effective modulation strategies for charge transport. This strategy is tailored towards layered materials but it is routinely applied to bulk devices.