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Visible-Light-Activated Enhanced Shift Current Bulk Photovoltaic Effect in Lead-Free Oxychalcogenide Perovskites: Emergence of Fully Inorganic Photovoltaic Materials
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-06-14 , DOI: 10.1021/acs.jpcc.2c01848 Rajender Prasad Tiwari 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-06-14 , DOI: 10.1021/acs.jpcc.2c01848 Rajender Prasad Tiwari 1
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Fully inorganic lead-free oxychalcogenide perovskites are novel photoactive materials, but their bulk photovoltaic effect (BPVE) properties are not explored yet. In this work, for the first time, the BPVE properties of KNbO3–xQx (x = 0, 1, 2; Q = S, Se) oxychalcogenide perovskites are investigated by calculating shift current and Glass coefficient from the first principles. Besides, the structural, ferroelectric, electronic, and optical properties are systematically studied. We find that in contrast to KNbO3, its oxychalcogenides are narrow band gap ferroelectric semiconductors and show strong absorption of visible light. Furthermore, while the ferroelectricity of KNbO3–xQx is determined by octahedral distortion and the nature of the Nb–Q bond, their electronic and optical properties are solely dictated by the nature of the Nb–Q bond, whose covalency strengthens with an increasing concentration of Q. In KNbOSe2 (KNbOS2), an enhanced shift current response of 42(38) × 10–4 V–1 at 2.74(2.58) eV and a Glass coefficient of 1.75(0.89) × 10–10 mV–1 at 1.42(1.77) eV is calculated in the visible light spectrum. This shift current is significantly larger than that reported in some mostly studied hybrid lead-halides and oxide perovskites in this range of frequency. This work demonstrates that lead-free oxychalcogenide perovskites are a promising alternative to the toxic hybrid lead halides and bulky complex oxide perovskites for the BPVE application and paves a path to develop environmentally friendly materials for the fabrication of highly efficient next-generation solar cells.
中文翻译：
无铅氧硫属钙钛矿中可见光激活的增强型移位电流体光伏效应：全无机光伏材料的出现
全无机无铅氧硫属钙钛矿是新型光活性材料，但尚未探索其体光伏效应（BPVE）特性。在这项工作中，首次通过从第一原理计算移位电流和玻璃系数来研究KNbO 3– x Q x ( x = 0, 1, 2; Q = S, Se) 氧硫属钙钛矿的 BPVE 特性。此外，还系统地研究了结构、铁电、电子和光学特性。我们发现，与KNbO 3相比，它的氧硫属化物是窄带隙铁电半导体，对可见光有很强的吸收。此外，虽然 KNbO 3– x Q的铁电性x由八面体畸变和 Nb-Q 键的性质决定，它们的电子和光学性质完全取决于 Nb-Q 键的性质，其共价性随着 Q 浓度的增加而增强。在 KNbOSe 2 (KNbOS 2 )，在 2.74(2.58) eV 和 1.75(0.89) × 10 –10 mV –1的玻璃系数下，移位电流响应增强为 42(38) × 10 –4 V –1在可见光谱中计算 1.42(1.77) eV。在这个频率范围内，这种移位电流明显大于一些主要研究的混合卤化铅和氧化物钙钛矿中报道的电流。这项工作表明，无铅氧硫属化物钙钛矿是用于 BPVE 应用的有毒混合卤化铅和庞大的复合氧化物钙钛矿的有前途的替代品，并为开发用于制造高效下一代太阳能电池的环保材料铺平了道路。
更新日期：2022-06-14
中文翻译：
无铅氧硫属钙钛矿中可见光激活的增强型移位电流体光伏效应：全无机光伏材料的出现
全无机无铅氧硫属钙钛矿是新型光活性材料，但尚未探索其体光伏效应（BPVE）特性。在这项工作中，首次通过从第一原理计算移位电流和玻璃系数来研究KNbO 3– x Q x ( x = 0, 1, 2; Q = S, Se) 氧硫属钙钛矿的 BPVE 特性。此外，还系统地研究了结构、铁电、电子和光学特性。我们发现，与KNbO 3相比，它的氧硫属化物是窄带隙铁电半导体，对可见光有很强的吸收。此外，虽然 KNbO 3– x Q的铁电性x由八面体畸变和 Nb-Q 键的性质决定，它们的电子和光学性质完全取决于 Nb-Q 键的性质，其共价性随着 Q 浓度的增加而增强。在 KNbOSe 2 (KNbOS 2 )，在 2.74(2.58) eV 和 1.75(0.89) × 10 –10 mV –1的玻璃系数下，移位电流响应增强为 42(38) × 10 –4 V –1在可见光谱中计算 1.42(1.77) eV。在这个频率范围内，这种移位电流明显大于一些主要研究的混合卤化铅和氧化物钙钛矿中报道的电流。这项工作表明，无铅氧硫属化物钙钛矿是用于 BPVE 应用的有毒混合卤化铅和庞大的复合氧化物钙钛矿的有前途的替代品，并为开发用于制造高效下一代太阳能电池的环保材料铺平了道路。
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