Analysis of Electronic and Thermoelectric Properties of Janus Materials Based on Molybdenum

Thermoelectric devices, which directly convert heat into electrical energy, hold great potential for efficient energy transformation. With the abundant availability of heat energy, global research has increasingly focused on developing thermoelectric materials that enhance conversion efficiency. The performance of these materials is often evaluated using the Figure-of-Merit (ZT), a measure influenced by variables such as the Seebeck coefficient, electrical conductivity, and thermal conductivity. High-performing materials typically exhibit a strong Power Factor (PF) and a high ZT value. This study investigates the thermoelectric properties of Janus materials based on molybdenum, utilizing a computational approach. We employed density functional theory (DFT) to solve Schrödinger's equations and Boltzmann transport theory through Quantum ESPRESSO and BoltzTraP2 software platforms. The results demonstrate that the studied Janus compounds possess stable structures. The electronic properties indicate direct band gaps of 1.58 eV for MoSSe (a Janus structure combining molybdenum, sulfur, and selenium), 1.04 eV for MoSTe (a combination of molybdenum, sulfur, and tellurium), and 1.3 eV for MoSeTe (a combination of molybdenum, selenium, and tellurium). Indirect band gaps were found to be 0.23 eV for MoTeO, 0.8 eV for MoSeO, and 1.12 eV for MoSO. Among the materials studied, MoSSe exhibited the highest thermoelectric properties, with a power factor of 0.003 W/mK2 for p-type and 0.0031 W/mK2 for n-type. These findings suggest that Janus MoSSe is a promising candidate for the development of 2D thermoelectric devices, potentially advancing thermoelectric technology.