1School of Physics and Electronic Science, Hunan University of Science and Technology, Xiangtan 411201 2Shenzhen Key Laboratory of Nanobiomechanics, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055 3State Key Laboratory of Mechanics and Control of Mechanical Structures, Nanjing University of Aeronautics & Astronautics, Nanjing 210016
Abstract：The electronic structure of binary quasi-two-dimensional GeAs is investigated using first-principles calculations, and it is found that the anisotropic structure of the layered compound GeAs brings about the anisotropy of the transport properties. Meanwhile, the band structure of GeAs exhibits a relatively large dispersion near the valence-band maximum in the $Z$–$V$ direction while it is rather flat in the $Z$–${\it \Gamma}$ direction, which is highly desirable for good thermoelectric performance. The calculated partial charge density distribution also reveals that GeAs possesses anisotropic electrical conductivity. Based on the semi-classical Boltzmann transport theory, the anisotropic transport properties are observed, and the optimal doping concentrations are estimated. The temperature dependence transport properties of p-type GeAs are compared with the experimental data in good agreement, and the theoretical figure-of-merit $ZT$ has been predicted as well.
2017, Vol. 34 
