Zainab N. Jaf, H. Miran, M. M. Rahman, A. Amri, Zhong-Tao Jiang
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引用次数: 0
摘要
这篇论文展示了单斜氧化铜在高达 15 GPa 的高压下的光电特性的密度泛函理论(DFT)计算。在这篇论文中,通过调整部分电子态的哈伯德参数 (U) 值,从理论上预测了实验测量的 1.41 eV 间接带隙能值。哈伯德参数值分别为 UCu-3d = 8 eV 和 UO-2p = 4.5 eV。在施加压力的情况下,对电子和光学特性进行了检测,结果表明,随着压力的增加,带隙值在 (1.41 - 2.01) eV 之间发生了变化。提供了所采用压力下的总态密度和投影态密度(TDOS 和 PDOS),显示价带和导带的主要贡献分别来自 O-2p 和 Cu-3d 电子态。绘制的反射率数据表明,紫外线区域的光学反射率相对较高。在不同的压力下,所研究的系统在紫外线区域表现出极好的吸收系数,这促使它们被用于太阳能电池技术中。我们分析了所研究材料随波长变化的电导率,结果证实了它们在紫外线和一小部分可见光电磁波(EMW)区域的吸收特性。最后,也是最重要的一点是,我们获得的整个调查系统的损耗函数结果显示,在包括紫外线和可见光区域在内的电磁波范围内存在轻微的能量损耗。
DFT+U investigation on high pressure properties of monoclinic CuO
This contribution demonstrates density functional theory (DFT) calculations on the optoelectronic properties of monoclinic CuO under high pressures up to 15 GPa. In this account, the experimentally measured indirect band gap energy value of 1.41 eV has theoretically been predicted by tuning the Hubbard parameter (U) values for the partial electronic states. The values of Hubbard parameter correspond to UCu-3d = 8 eV and UO-2p = 4.5 eV. The electronic and optical characteristics were examined under applied pressure and the results reveal development in the band gap values with increasing pressure from (1.41 – 2.01) eV. Total and projected density of states (TDOS and PDOS) for the adopted pressures have been provided and displayed that the major contribution in the valance and conduction bands comes from O-2p and Cu-3d electronic states, correspondingly. The plotted reflectivity data suggests high optical reflectivity magnitudes relatively in the ultraviolet area. The investigated systems under variant pressures manifest rather an excellent absorption coefficient in the ultraviolet area pushing them to be employed in solar cell technologies. Our analyzed results of the wavelength dependent electrical conductivity of the investigated materials confirm the absorptivity behavior in the ultraviolet and small part of visible region of electromagnetic waves (EMW). Finally and most importantly, our obtained results of loss functions for the entire surveyed systems reveal and slight energy loss in a range of EMW including ultraviolet and visible regions.
期刊介绍:
The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.