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会议网站：http://mtt2024.csmnt.org.cn
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Te-Huan Liu is currently a Professor atHuazhong University of Science and Technology. He obtained his PhD at the Institute of Applied Mechanics of Taiwan University in 2012. From 2015 to 2019, he worked as a postdoc in the MIT NanoEngineering Group supervised by Professor Gang Chen. He received the Overseas High-Level Talent Recruitment Programs (Young TTP) in 2019. His research focused on fundamental studies of energy transport and conversion at the nanoscale, with specific directions including (1) phonon-phonon and electron-phonon coupling and energy conversion in semiconductor chips/energy materials; (2) the application of neural network potential in thermal transport in solids; (3) ionic and heat transfer phenomena in solid-state electrolyte systems. He is one of the main developers of the EPW-nano computational software. He has published more than 50 papers in SCI journals, including PNAS, Adv. Mater., InfoMat, and Angew. Chem., with 4 papers recognized as highly cited by ESI.The virtual crystal approximation (VCA) is an effective method for simplifying binary alloy systems by treating the randomly distributed alloy atoms as uniformly distributed virtual atoms, where the properties of the virtual atoms are determined by the linear average of the given alloy composition. This approach can account for the scattering of energy carriers (phonons, electrons, and holes) caused by local disturbances in the lattice arising from alloy atoms, enabling predictions of phonon and electron transport properties. Based on the VCA and first-principles calculations, this study systematically investigates the electron-alloy and phonon-alloy interactions in ZrNiSn1-xPbx alloys and their impact on thermoelectric transport properties. We generate the pseudopotentials for the virtual atoms based on the alloy composition ratios of Sn and Pb, and calculate the electronic band structure, alloy perturbation potential, and scattering rates for the ZrNiSn1-xPbx virtual crystals. By solving the Boltzmann transport equation with the electron-phonon scattering rates, we obtain key thermoelectric parameters, including electrical conductivity, Seebeck coefficient, and thermal conductivity, for different ZrNiSn1-xPbx alloys at varying temperatures and carrier concentrations. These results demonstrate the non-monotonic decrease in electrical and thermal conductivities due to alloy scattering with changes in alloy composition. They also explain why alloy scattering tends to limit electron transport more than phonon transport. By comparing with the results for Ti1-xZrxNiSn alloys, we find that using Pb and Sn as alloying elements helps maintain the electron transport channels of conduction electrons, thereby reducing the degradation of electrical conductivity and improving the thermoelectric figure of merit. These findings provide theoretical insights for optimizing the thermoelectric performance and offer a first-principles-based computational approach for the quantitative analysis of phonon and electron transport properties in alloy semiconductors.（一）欢迎登录mTT2024官方网站：http://mtt2024.csmnt.org.cn 注册参会。
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【会议通知】微纳热输运理论、材料与器件国际研讨会
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【mTT2024】参观考察
【mTT2024】邀请报告人——曹炳阳
【mTT2024】邀请报告人——焦斌斌
【mTT2024】邀请报告人——鞠生宏
【mTT2024】邀请报告人——Junsuk Rho
【mTT2024】邀请报告人——梁剑波
【mTT2024】邀请报告人——马儒军
【mTT2024】邀请报告人——Pawel Keblinski
【mTT2024】邀请报告人——钱鑫
【mTT2024】邀请报告人——魏进家
