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首页> 外文期刊>ACS Sustainable Chemistry & Engineering >Role of Na and Ca as Isovalent Dopants in Cu2ZnSnS4 Solar Cells
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Role of Na and Ca as Isovalent Dopants in Cu2ZnSnS4 Solar Cells

机译：Na和Ca在Cu2zNSN4太阳能电池中的作用

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摘要

A pathway to improve the efficiency of Cu2ZnSnS4 (CZTS)-based solar cells, which form an important class of beyond-Si, thin-film photovoltaic technology, is the employment of sustainable isovalent dopants (substituting for Cu and Zn) to suppress formation of disorder-inducing, performance-limiting antisite defects. Using calculations based on density functional theory, we examine the influence of Na and Ca as isovalent dopants for Cu and Zn, respectively, on defect formation, thermodynamic stability, and electronic properties of CZTS. On the basis of defect formation energies, we find that Na-doping should be feasible within CZTS while the incorporation of Ca will be difficult. Importantly, both Na and Ca effectively mitigate formation of antisites that cause disorder, if incorporated within the CZTS structure, across doping and Cu-chemical-potential conditions. Thermodynamically, doping high concentrations of Na into CZTS will result in phase separation between CZTS and Na(2)ZnSn(S)4 domains, whereas large additions of Ca will lead to formation of other secondary phases, such as Cu2SnS3 and CaS. With respect to electronic properties, Na (Ca) doping should cause a significant (marginal) increase in the band gap of kesterite CZTS. Overall, we suggest low Na-doping in CZTS as a promising pathway to improve performance of CZTS-based solar cells.
机译：提高Cu2ZNSS4（CZTS）的效率的途径，其形成了一种超出Si，薄膜光伏技术的重要类别，是可持续的基础掺杂剂（替代Cu和Zn）的就业以抑制形成诱导诱导，性能限制防烧伤。使用基于密度函数理论的计算，我们分别检查Na和Ca的影响，分别对Cu和Zn的缺陷形成，热力学稳定性和COS的电子性质。在缺陷形成能量的基础上，我们发现Na-Doping应该在CZTS内是可行的，而CA的加入将困难。重要的是，Na和Ca都有效地减轻了掺杂和Cu-化学潜在条件的掺入CZTS结构内的疾病的抗腐蚀性的形成。热力学上，掺杂高浓度Na进入CZT将导致CZT和Na（2）ZnSN（S）4个结构域之间的相分离，而大加入Ca将导致形成其他二次相，例如Cu2SNS3和CAS。关于电子性质，NA（CA）掺杂应引起kEsterite CZTS带隙的显着（边缘）增加。总体而言，我们建议CZTS中的低Na-掺杂作为提高基于CZTS的太阳能电池性能的有希望的途径。

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