Guidelines for accurate and efficient calculations of mobilities in two-dimensional semiconductors

Reported carrier mobilities in two-dimensional materials predicted by $a\phantom{\rule{0}{0ex}}b$ $i\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}o$ calculations differ widely due to various approximations used in different studies, questioning the validity of the Boltzmann transport equation in monolayers. Here, the authors aim to settle the debate and study the impact of many computational choices and approximations, including pseudopotential, quadrupole correction, Berry connection, and spin-orbit coupling (SOC). Based on this, the authors propose a practical approach that balances high accuracy with computational efficiency.