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首页> 外文期刊>Japanese journal of applied physics >First-principles studies of chalcopyrite-type (Cu, Li)GaS_2 and (Cu, Li)InS_2 systems
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First-principles studies of chalcopyrite-type (Cu, Li)GaS_2 and (Cu, Li)InS_2 systems

机译：黄铜矿型（Cu，Li）Gas_2和（Cu，Li）Ins_2系统的第一原理研究

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摘要

The first-principles studies of structural, electronic and elastic properties have been performed for chalcopyrite-type (Cu1-xLix)GaS2 solid solutions with x = 1/16, 1/8, 1/4, and 1/2 using general gradient approximations (GGA) with ultrasoft and norm-conserving pseudopotentials based on density functional theory. The band-gap energies have been also calculated using nonlocal screened hybrid density functional HSE06 for the structures optimized by GGA approximations. The results are compared with reported experimental data and the results of (Cu1-xLix)InS2 system calculated by the similar method. The Li-content (x) dependence of experimental band-gap energies in (Cu(1-x)Lix)GaS2 system is explained qualitatively where the band-gap energy increases with increasing Li content, x. The pronounced experimental Li content dependence of the tetragonal lattice parameters has been reproduced semi-quantitatively in which the lattice constant c of tetragonal (Cu1-xLix)GaS2 decreases whereas the lattice constant a increases with increasing Li content. A possible origin of the peculiar Li content dependence of the lattice parameters is proposed from the calculated difference in Young's modulus along the a and c axes, which suggests that the bonding interaction within the c-plane is stronger than that along the c-axis in the (Cu1-xLix)GaS2 system. (C) 2019 The Japan Society of Applied Physics
机译：已经对使用X = 1/16,1 / 8,1 / 8，使用一般梯度近似的黄铜矿型（Cu1-XLIX）Gas2固溶体进行结构，电子和弹性性能的第一原理研究（GGA）基于密度函数理论的超高和常规伪能。已经使用非局部筛选的混合密度功能HSE06计算带间隙能量，用于通过GGA近似优化的结构。将结果与报告的实验数据和通过类似方法计算的（CU1-XLIX）INS2系统的结果进行比较。在标准间隙能量随着LI含量增加的情况下，可以定性地解释（Cu（1-x）Lix）气体2系统中的Li-含量（x）依赖性（Cu（1-x）lix）气体2系统的依赖性。已经在半定量上复制了四边形晶格参数的明显的实验性Li含量依赖性，其中四边形（Cu1-XLIX）气体2的晶格常数C降低，而晶格常数随着LI含量的增加而增加。从沿A和C轴的杨氏模量的计算差异提出了晶格参数的特殊锂含量依赖性的可能起源，这表明C面内的键合相互作用比沿着C轴更强（CU1-XLIX）气体2系统。 （c）2019年日本应用物理学会

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