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

Ayushi Jain; Dipankar Mandal; Chandan Bera

doi:10.1088/1361-648X/ace411

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

J Phys Condens Matter. 2023 Jul 14;35(41). doi: 10.1088/1361-648X/ace411.

Authors

Ayushi Jain¹, Dipankar Mandal¹, Chandan Bera¹

Affiliation

¹ Institute of Nano Science and Technology, Sector-81, Knowledge City, Sahibzada Ajit Singh Nagar, Mohali, Punjab 140306, India.

PMID: 37402382
DOI: 10.1088/1361-648X/ace411

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∼5times higher compared to MoSSe monolayer. A high FOM is found for CrSeBr monolayer(Fv=0.035 m² C^-1),(Fi=1.97 pm V^-1). High FOM for voltage responsivity of CrSeBr monolayer could be beneficial for several commercial applications.

Keywords: 2D material; figure of merit; pyroelectricity; quasi-harmonic approach.