Structural, Electronic, and Optical Properties of Cu2NiSnS4: A Combined Experimental and Theoretical Study toward Photovoltaic Applications
Structural, Electronic, and Optical Properties of Cu2NiSnS4: A Combined Experimental and Theoretical Study toward Photovoltaic Applications
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DOI：
10.1021/acs.chemmater.7b00149
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发表时间：
2017-04-11
影响因子：
8.6
通讯作者：
Kabir, Mukul
中科院分区：
文献类型：
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作者：
Rondiya, Sachin;Wadnerkar, Nitin;Kabir, Mukul
地球上丰富的季硫族化合物是薄膜太阳能电池的候选材料。在这里，我们用简单的热注入方法合成了新型锌闪锌矿型立方相的Cu2NiSnS4纳米晶体和薄膜。使用各种实验技术研究了结构、电子和光学性质，并在基于第一性原理密度泛函理论的计算中进一步证实了结果。估计的直接带隙接近1.57 eV，光学吸收系数接近10(6)cm(-1)，表明在低成本薄膜太阳能电池中的潜在应用。此外，传导带和价带的排列是通过循环伏安法直接测量的。在CNTS/CdS异质结处测量到的1.47 eV的电化学间隙和非常小的-0.12 eV的导带偏移是该器件的鼓舞因素。这些结果使我们能够模拟载流子在异质结构界面上的输运。最后，我们首次制作了具有高开路电压和高填充因子的碳纳米管太阳能电池器件。这里提出的结果应该引起进一步的研究。
Earth-abundant quaternary chalcogenides are promising candidate materials for thin-film solar cells. Here we have synthesized Cu2NiSnS4 nanocrystals and thin films in a novel zincblende type cubic phase using a facile hot-injection method. The structural, electronic, and optical properties are studied using various experimental techniques, and the results are further corroborated within first-principles density functional theory based calculations. The estimated direct band gap similar to 1.57 eV and high optical absorption coefficient similar to 10(6) cm(-1) indicate potential application in a low-cost thin-film solar cell. Further, the alignments for both conduction and valence bands are directly measured through cyclic voltametry. The 1.47 eV electrochemical gap and very small conduction band offset of -0.12 eV measured at the CNTS/CdS heterojunction are encouraging factors for the device. These results enable us to model carrier transport across the heterostructure interface. Finally, we have fabricated a CNTS solar cell device for the first time, with high open circuit voltage and fill factor. The results presented here should attract further studies.