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The investigation of transition metal doped CuGaS2 for promising intermediate band materials

机译：过渡金属掺杂CuGaS2用于有前景的中带材料的研究

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摘要

Here, we have systematically investigated the electronic structure and optical properties of transition metal (M) doped CuGaS2 (M = Fe, Co, and Ni) systems, using a density functional theory by considering a non-local interaction. Isolated intermediate bands (IBs), with the potential of achieving the efficiency of photovoltaic materials, are introduced in the main band gap of the host CuGaS2 by doping Fe or Ni with a favorable position and width. Therefore, extra absorption peaks appear in the optical spectrum of the Fe and Ni doped CuGaS2 compounds, accompanied with a greatly enhanced light absorption intensity and a largely broadened light absorption energy range. Whereas for Co doped CuGaS2, the material turns into a half-metal. Consequently, Fe and Ni doped CuGaS2 could be potential materials for future applications in the photovoltaic area.
机译：在这里，我们通过考虑非局部相互作用，使用密度泛函理论系统地研究了掺杂过渡金属（M）的CuGaS2（M = Fe，Co和Ni）系统的电子结构和光学性质。通过以合适的位置和宽度掺杂Fe或Ni，有可能实现光伏材料效率的隔离中间带（IBs）被引入主体CuGaS2的主带隙中。因此，在Fe和Ni掺杂的CuGaS 2化合物的光谱中会出现额外的吸收峰，同时光吸收强度大大提高，光吸收能量范围大大扩大。而对于Co掺杂的CuGaS2，材料变成半金属。因此，Fe和Ni掺杂的CuGaS2可能是光伏领域未来应用的潜在材料。

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