Screening for new thermoelectric material: A semiconducting TaS_(3) with nanoporous structure  

作　　者：Yangfan Cui Xiaojun Wang Shuai Duan Xin Chen Xiaobing Liu 

机构地区：[1]Laboratory of High Pressure Physics and Material Science(HPPMS),School of Physics and Physical Engineering,Qufu Normal University,Qufu,Shandong,273165,China [2]Advanced Research Institute of Multidisciplinary Science,Qufu Normal University,Qufu,Shandong,273165,China

出　　处：《Journal of Materiomics》2022年第5期1031-1037,共7页无机材料学学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China(11804184,11974208,52172212);Shandong Provincial Science Foundation(ZR2019MA054,ZR2019KJJ020,ZR2020YQ05,ZR2021YQ03);The calculations were performed in the High Performance Computing Center(HPCC)of Qufu Normal University。

摘　　要：Transition-metal sulfides,such as 1T-and 2H-TaS_(2),are attracting considerable interest in modern condensed matter physics for their diverse behaviors of the Mott state,peculiar charge-density-wave phase and superconductivity.The intrinsically low thermal conductivities along the cross-plane direction can advantage the potential high thermoelectric performance;yet,their insignificant power factors severely hampered the practical applications as thermoelectric devices.In this perspective,we herein present a new semiconducting phase in TaS_(3) with the space group C2/m predicted by the swarmintelligence structure-searching method.The C2/m-TaS_(3) phase exhibits anisotropic multivalley band dispersions,which is beneficial for electronic transport.Meanwhile,the unique structure within nanopores leads to strong anharmonic scattering,significantly reducing the lattice thermal conductivity.As a result,the calculated figure of merit ZT can reach up to 1.68 and 1.57 at 800 K for p-and n-type,respectively that is comparable with conventional thermoelectric materials(e.g.PbTe,Bi_(2)Te_(3)).Therefore,our calculation reveals that the C2/m-TaS_(3) phase can be a potential high-performance candidate as nontoxic and eco-friendly thermoelectrics,and will stimulate further experimental exploration for understanding and tailoring thermoelectric capability in related transition-metal sulfides.

关 键 词：Transition-metal sulfides Thermoelectric performance First-principles calculations Electronic structure Thermal conductivity 

分 类 号：TB383[一般工业技术—材料科学与工程]