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Composition Dependence of Optical Properties and Band Structures in p-Type Ni-Doped CuO Films: Spectroscopic Experiment and First-Principles Calculation
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-10-25 , DOI: 10.1021/acs.jpcc.9b08604 Jiayan Yang 1 , Wenlei Yin 1 , Bin Zhou 1 , Anyang Cui 1 , Liping Xu 1 , Dongxu Zhang 2 , Wenwu Li 1, 3 , Zhigao Hu 1, 3 , Junhao Chu 1, 3
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-10-25 , DOI: 10.1021/acs.jpcc.9b08604 Jiayan Yang 1 , Wenlei Yin 1 , Bin Zhou 1 , Anyang Cui 1 , Liping Xu 1 , Dongxu Zhang 2 , Wenwu Li 1, 3 , Zhigao Hu 1, 3 , Junhao Chu 1, 3
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Despite much attention on the photoelectronic device applications of CuO-based materials, a thorough analysis of optical properties and electronic band structure of Ni-doped CuO films is still necessary. Here, the calculation based on the density functional theory revealed a strong hybridization of O 2p and Cu 3d orbits near the conduction band minimum (CBM) and valence band maximum (VBM) of CuO films. The Ni addition is found to enhance the carrier mobility, because the weaker localization of O 2p states at the VBM is observed in 50 atom % doped CuO. To confirm the theoretical results, the ellipsometric spectra of solution-processed CuO films doped by Ni ions (from 0 to 50 atom %) were fitted, and the optical constants were uniquely extracted. The optical conductivity has a linear increase with the Ni doping concentration, which results from the decreased electron traps. Besides, the band gap was found to be modulated in a range of 2.22–2.37 eV owing to the quantum confinement effects. The variation trend is confirmed by the first-principles calculation, where the computational indirect band gap is 1.27 and 1.79 eV for pure CuO and 50 atom % Ni-doped CuO. Four electronic transitions are observed at ∼2.75, 3.27, 4.01, and 4.90 eV, and the physical origins have been discussed.
中文翻译：
p型掺杂Ni的CuO薄膜的光学性质和能带结构的组成依赖性：光谱实验和第一性原理计算
尽管对基于CuO的材料在光电器件上的应用给予了极大关注，但是仍然需要对掺Ni的CuO薄膜的光学性质和电子能带结构进行透彻的分析。在此，基于密度泛函理论的计算表明，O 2p和Cu 3d轨道在CuO薄膜的导带最小值（CBM）和价带最大值（VBM）附近强烈杂化。发现Ni添加增强了载流子迁移率，因为在50原子％掺杂的CuO中观察到在VBM处O 2p态的弱定位。为了证实理论结果，拟合了由Ni离子（0％到50％原子）掺杂的固溶处理的CuO膜的椭偏光谱，并唯一地提取了光学常数。光学导率随Ni掺杂浓度呈线性增加，这是由于电子陷阱的减少。此外，由于量子限制效应，发现带隙在2.22–2.37 eV范围内被调制。变化趋势由第一性原理计算所证实，其中纯CuO和50原子％Ni掺杂的CuO的计算间接带隙为1.27和1.79 eV。在〜2.75、3.27、4.01和4.90 eV处观察到四个电子跃迁，并讨论了其物理起源。
更新日期：2019-10-25
中文翻译：
p型掺杂Ni的CuO薄膜的光学性质和能带结构的组成依赖性：光谱实验和第一性原理计算
尽管对基于CuO的材料在光电器件上的应用给予了极大关注，但是仍然需要对掺Ni的CuO薄膜的光学性质和电子能带结构进行透彻的分析。在此，基于密度泛函理论的计算表明，O 2p和Cu 3d轨道在CuO薄膜的导带最小值（CBM）和价带最大值（VBM）附近强烈杂化。发现Ni添加增强了载流子迁移率，因为在50原子％掺杂的CuO中观察到在VBM处O 2p态的弱定位。为了证实理论结果，拟合了由Ni离子（0％到50％原子）掺杂的固溶处理的CuO膜的椭偏光谱，并唯一地提取了光学常数。光学导率随Ni掺杂浓度呈线性增加，这是由于电子陷阱的减少。此外，由于量子限制效应，发现带隙在2.22–2.37 eV范围内被调制。变化趋势由第一性原理计算所证实，其中纯CuO和50原子％Ni掺杂的CuO的计算间接带隙为1.27和1.79 eV。在〜2.75、3.27、4.01和4.90 eV处观察到四个电子跃迁，并讨论了其物理起源。
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