Two-dimensional CdPSe3 semiconductor as a potential candidate for high-performance thermoelectric material

Abstract

Two-dimensional (2D) semiconducting materials have attracted much attention because of their potential applications in nanoscale optoelectronics, phtovoltaics, phtocatalysis, spintronic devices, and so on. In this connection, searching for novel 2D semiconductors with excellent performance is a challenging issue in the field of low-dimensional systems. In the present work, we perform the first-principles electronic structure calculations to investigate the thermodynamic stability, transport, and thermoelectric properties of single-layer (1L-) CdPSe3 which is belong to ternary transition metal phosphorus trichalcogenides (TMPTCs) materials. Consequently, 1L-CdPSe3 is shown to be easily isolated from the bulk counterpart and in addition the thermodynamically stable based on both the first-principles molecular dynamics and phonon dispersion calculations. Simultaneously, using the deformation potential method, an electron and hole mobilities of 1L-CdPSe3 are calculated to be ~390 and ~300 cm2 V−1 s−1, respectively, which is comparable to that of 1L-MoS2. Furthermore, detailed discussion of thermoelectric properties of 1L-CdPSe3 will be given.