First-principles calculations of the phase diagrams and band gaps in CuInSe2-CuGaSe2 and CuInSe2-CuAlSe2 pseudobinary systems
First-principles calculations of the phase diagrams and band gaps in CuInSe2-CuGaSe2 and CuInSe2-CuAlSe2 pseudobinary systems
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DOI：
10.1103/physrevb.85.033203
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发表时间：
2012-01
影响因子：
3.7
通讯作者：
Y. Kumagai;Y. Soda;F. Oba;Atsuto Seko;I. Tanaka
中科院分区：
文献类型：
--
作者：
Y. Kumagai;Y. Soda;F. Oba;Atsuto Seko;I. Tanaka
CuInSe 2 -CuGaSe 2 (CIS-CGS) 和 CuInSe 2 -CuAlSe 2 (CIS-CAS) 伪二元系统中的相图和带隙是通过结合基于混合 Hartree-Fock 密度泛函方法、簇扩展和蒙特卡罗模拟的第一性原理计算来确定的。 CIS-CGS 和 CIS-CAS 系统的相分离临界温度分别为 420 K 和 460 K。对于 CuIn 1 − x Ga x Se 2 (CIGS) 和 CuIn 1 − x Al x Se 2 (CIAS) 合金，通过原子构型效应分析表明带隙对淬火前温度的依赖性很小。带隙通常接近于理想无序状态下的带隙，并表现出近乎二次的成分依赖性，i
The phase diagrams and band gaps in CuInSe 2 -CuGaSe 2 (CIS-CGS) and CuInSe 2 -CuAlSe 2 (CIS-CAS) pseudobinary systems are determined using a combination of first-principles calculations based on a hybrid Hartree-Fock density functional approach, cluster expansion, and Monte Carlo simulations. The CIS-CGS and CIS-CAS systems show phase-separation critical temperatures of 420 and 460 K, respectively. For both CuIn 1 − x Ga x Se 2 (CIGS) and CuIn 1 − x Al x Se 2 (CIAS) alloys, the dependence of the band gaps on the temperature before quench is suggested to be small through the analysis of atomic configurational effects. The band gaps are generally close to those at the ideal disorder state and exhibit nearly quadratic composition dependences, i