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华中师范大学学报(自然科学版)  2019, Vol. 53 Issue (3): 345-351    
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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
任一鸣, 潘轩民, 胡永红, 薛 丽, 胡正龙
湖北科技学院电子与信息工程学院, 湖北 咸宁 437000
The first-principles study on electrical, elastic and thermal properties of CuInS2 under high pressure
REN Yiming, PAN Xuanmin, HU Yonghong, XUE Li, HU Zhenglong
School of Electronic and Information Engineering, Hubei University of Science and Technology, Xianning, Hubei 437000, China
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摘要 采用第一性原理方法,研究了高压下黄铜矿半导体CuInS2的电子结构、弹性参数、热学和电学性质.研究结果表明CuInS2是直接能隙半导体,其能隙值随着压强的增大而增大,能隙随压强变化的一阶系数值为54.31 meV/GPa;其弹性参数满足高压下的机械稳定性的条件,并且材料的韧性随着压强的增加而增强. 基于弹性参数计算了体系的德拜温度和最小热导率,德拜温度随着压强的增大而逐渐减小,而最小热导率随着压强的增加而增大. 通过对塞贝克系数和功率因子比弛豫时间的研究,发现增加压强和调节载流子的浓度可以改善CuInS2的电学性能.
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任一鸣
潘轩民
胡永红
薛 丽
胡正龙
关键词 高压 弹性参数 热学性质 电学性质 第一性原理    
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.
Key wordshigh pressure    elastic constants    thermal properties    electronic properties    first principles
收稿日期: 2019-06-03     
引用本文:   
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.
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https://journal.ccnu.edu.cn/zk/CN/     或     https://journal.ccnu.edu.cn/zk/CN/Y2019/V53/I3/345
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