Quasi-harmonic approach to evaluate pyroelectric properties in Janus CrSeBr monolayer

Abstract

Abstract Two-dimensional materials are emerging as promising dielectric materials and have enormous possibilities in wearable micro and nanoelectronics, sensor, and detectors. The theoretical calculation is performed to investigate the pyroelectric coefficient and pyroelectric figure of merit (FOM) of Janus CrSeBr monolayer. Quasi-harmonic approximation (QHA) is used to calculate primary (p1) and secondary (p2) pyroelectric coefficients. Spontaneous polarization is calculated for different temperatures using QHA. Pyroelectric coefficient (1.21 µC m−2 K at 300 K) is obtained for CrSeBr monolayer, which is ∼ 5 times higher compared to MoSSe monolayer. A high FOM is found for CrSeBr monolayer ( F v = 0.035  m2 C−1), ( F i = 1.97  pm V−1). High FOM for voltage responsivity of CrSeBr monolayer could be beneficial for several commercial applications.