Abstract：This paper investigates the effects of high pressure on electronic， elastic， thermal and electronic properties of CuInS2 between 0 and 8 GPa by first-principles calculation. Firstly， the crystal structure under the different pressure was optimized using plane-wave pseudopotential method within the generalized gradient approximation exchange correlation potential. It is found that the lattice constants and volume decrease as the pressure increases. In order to estimate the energy gap more accurately， a modified version of the exchange potential proposed by Becke and Johnson， known as a modified Becke Johnson (mBJ) potential， was employed to calculate the band structure. The energy gap of CuInS2 expands as the pressure increases with a rate of 54.31 meV/GPa. Secondly， the elastic constants of CuInS2 were calculated at the given pressure. The results display that the elastic constants satisfy the mechanical stability criteria of the tetragonal crystal. With the pressure going up， the elastic constants， bulk modulus and the ratio B/G increase， which means that CuInS2 is the ductile material and its ductility can be improved by applying the pressure. Moreover， the Debye temperature， sound velocities and minimum thermal conductivities of CuInS2 were calculated under various pressures. The results show that the Debye temperature decreases with the pressure increases. However， the minimum thermal conductivity increases with the increase of pressure. Finally， the electrical parameters Seebeck coefficient S and power factor divided by scattering time S2σ/τ were investigated. By the calculated results of power factor divided by scattering time S2σ/τ， two ways to improve the electrical performance of CuInS2 were generated. One was imposing the appropriate pressure on the compound， and the other was optimizing the carrier concentration.
任一鸣,潘轩民,胡永红,薛 丽,胡正龙. 高压下黄铜矿CuInS2的电子结构、弹性参数、热学和电学性质的第一性研究[J]. 华中师范大学学报(自然科学版), 2019, 53(3): 345-351.
REN Yiming,PAN Xuanmin,HU Yonghong,XUE Li,HU Zhenglong. The first-principles study on electrical， elastic and thermal properties of CuInS2 under high pressure. journal1, 2019, 53(3): 345-351.
2019, Vol. 53 
