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Two-dimensional CdPSe3 semiconductor: A promising high-temperature thermoelectric material

Two-dimensional CdPSe3 semiconductor: A promising high-temperature thermoelectric material
Yun, Won Seok
Issue Date
30th International Conference on Defects in Semiconductors (ICDS-30)
Searching for two-dimensional (2D) semiconductors with excellent performance is not only scientifically interesting but also of technical importance to numerous functionalities in nanoscale devices. Recently, a new class of 2D layered materials, i.e., transition-metal phosphorus trichalcogenides (TMPTs) with a formula of MPX3 (M = Mg, V, Mn, Fe, Co, Ni, Zn, and Cd; X = chalcogen atoms) have been successfully prepared, as well as their physical and chemical properties have been investigated both experimentally and theoretically. However, for application in energy conversion devices, many details about the transport and thermoelectric properties of TMPTs are still lacking. In this work, based on both the first-principles calculation and Boltzmann transport theory, we explore the thermodynamic stabilities, transports, and thermoelectric performances of a single-layer (1L-) CdPS3 which belonging to TMPTs. As a result, we reveal that the isolation (1L-form) is obviously ensured by means of an investigation of the cleavage energy. In addition, 1L-CdPSe3 is thermodynamically stable, as confirmed by both the ab-initio molecular dynamics (AIMD) and the phonon spectrum as shown in Fig. 1. One can found that there is no appreciable negative frequency in the phonon dispersion curve, indicating that the structure of 1L-CdPSe3 is dynamically stable. Simultaneously, the planar structure of 1L-CdPSe3 is found to endure after 10 ps at room temperature, as shown in the insets of Fig. 1(b). This means that it shows excellent thermodynamic stability at 300 K. Subsequently, an electron and hole mobilities of 1L-CdPSe3 are calculated to be ~390 and ~300 cm2 V−1 s−1, respectively. More detailed discussion of transport and thermoelectric properties of 1L-CdPSe3 will be given.
Washington State University
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