Monte Carlo simulation of transport properties in wide gap Hg₃Se₂I₂

Hg₃Se₂I₂ is a promising chalcohalide semiconductor for x- and γ-ray room-temperature semiconductors detectors. In addition to having a high density and wide bandgap of 2.15 eV, it also possesses a relatively high electron mobility. Using Ensemble Monte Carlo simulation, we explored its transport properties and underlying factors responsible for its carrier mobility. The parameters used in the Monte Carlo simulations were obtained from experimental measurements and density functional theory calculations. The simulations indicate that the semiconductor has a high electron mobility of the order of 172 0.16 cm² V^-1 s^-1 at room temperature.