Impact of the transport formalism on the phonon-limited carrier mobilities in semiconductors

Carrier mobility is an essential property in many different applications. Solar cells, thermoelectrics, transparent conductors or even light-emitting devices are all areas that would benefit from a better understanding of transport quantities. Therefore, for the design of new devices, it is essential to have an efficient and low-cost method for calculating fully ab initio carrier (electron or hole) mobilities. Despite significant progress in the field since the late 2000s, very few bulk semiconductors have been investigated so far due to the complexity of the current methods. Recently, various works have reported the ab initio calculation of phonon-limited mobility for semiconductors using different methodologies [1-3]. In this work, we present the latest developments in ABINIT regarding the calculation of the phonon-limited mobility within the semi-classical Boltzmann transport formalism and results for new and state-of-the art materials. The importance of the scattering time on the transport properties as well as the approximations used will also be discussed.

[1] Phys. Rev. B 97, 121201 (2018)

[2] Phys. Rev. B, 102, 094308 (2020)

[3] Phys. Rev. Lett, 125, 136601 (2020)