First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4
First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4
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Cu2ZnSnS4 的锌锡矿、锡矿和 PMCA 相的结构、动力学和介电性能的第一性原理研究
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发表时间：
2016
期刊：
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通讯作者：
G. Rignanese
中科院分区：
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作者：
S. Ramkumar;Y. Gillet;A. Miglio;Michiel J. van Setten;X. Gonze;G. Rignanese
Cu_2ZnSnS_4（CZTS）是一种很有前途的光伏吸收材料。然而，测得的效率，是远离理论预测值为已知的CZTS阶段。为了提高对这种差异的理解，我们使用密度泛函微扰理论（DFPT）研究了CZTS的三个主要相（铜黄长石、锡铁矿和PMCA）的结构、动力学和介电性能。分析了交换关联泛函对计算结果的影响。观察到的理论拉曼光谱与测量的定性协议。然而，没有一个相位对应于DFPT通常预期的误差条内的实验光谱。这证实了在这种材料中广泛考虑阳离子无序和其他晶格缺陷的必要性。
Cu2ZnSnS4 (CZTS) is a promising material as an absorber in photovoltaic applications. The measured efficiency, however, is far from the theoretically predicted value for the known CZTS phases. To improve the understanding of this discrepancy we investigate the structural, dynamical, and dielectric of the three main phases of CZTS (kesterite, stannite, and PMCA) using density functional perturbation theory (DFPT). The effect of the exchange-correlation functional on the computed properties is analyzed. A qualitative agreement of the theoretical Raman spectrum with measurements is observed. However, none of the phases correspond to the experimental spectrum within the error bar that is usually to be expected for DFPT. This corroborates the need to consider cation disorder and other lattice defects extensively in this material.