We report a theoretical study on the impact of native defects present in CuVO₃ material on its conductivity using first-principles calculations based on density functional theory. We find a low and direct band gap of 1.4 eV for the pristine cell together with relatively high solar absorption efficiency, high macroscopic dielectric constant, and delocalized orbital characters of photogenerated charge carriers. This result highlights CuVO₃ as a good candidate for photovoltaic application. Among the various explored native defects (including vacancies, interstitials, and antisites), we demonstrate that only those associated with O vacancies are shallow donors and with Cu vacancies are shallow acceptors, leading respectively to n-type and p-type conductivities under O-poor and O-rich growing conditions.

中文翻译：

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深入了解原生缺陷对用于光伏应用的CuVO ₃材料电导率的影响：第一性原理计算研究

我们使用基于密度泛函理论的第一原理计算方法，对CuVO ₃材料中存在的天然缺陷对其电导率的影响进行了理论研究。我们发现原始电池的低和直接带隙为1.4 eV，同时具有相对较高的太阳吸收效率，较高的宏观介电常数和光生载流子的离域轨道特性。该结果突出显示了CuVO ₃作为光伏应用的良好候选者。在探索的各种天然缺陷（包括空位，间隙和反位）中，我们证明只有与O空位相关的那些是浅的供体，而与Cu空位相关的是浅受体，分别导致O-下的n型和p型电导率。贫瘠且富含O的生长条件。