Parveen Atahar, Vaitheeswaran G
Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad, Telangana, 500046, India.
School of Physics, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad, Telangana, 500046, India.
Sci Rep. 2018 Aug 30;8(1):13071. doi: 10.1038/s41598-018-31300-0.
We report the electronic structure, optical and charge transport properties of the unexplored ternary Zintl phases KCuX(X=Se,Te) from the first principles calculations employing the full-potential linearized augmented plane-wave (FLAPW) method with the Tran Blaha modified Becke-Johnson (TBmBJ) potential. It is demonstrated that the materials are direct band gap (1.13, 1.38 eV) semiconductors with covalent bonding between Cu and (Se/Te). The calculated low effective mass and high carrier mobility (over 10 cm/V.s) accentuate that KCuX have good carrier transport and the materials may have possible applications in solar cell absorbers and nanoelectronic devices. Absorption spectra indicates that the ternary crystals are UV-A light absorbers and could be useful in photovoltaic and photodetector applications. A study on the effect of pressure (till 5 GPa) is carried out in order to further explore the materials for their electronic band gaps and charge transport properties as they are proposed to be useful in future contemporary electronic devices. It is observed that pressure enhances the intrinsic carrier mobility and thermal stability of KCuX, indicating that the materials can withstand robust external conditions.
我们通过采用全势线性缀加平面波（FLAPW）方法并结合Tran Blaha修正的Becke-Johnson（TBmBJ）势进行第一性原理计算，报道了未被探索的三元津特相KCuX（X = Se，Te）的电子结构、光学和电荷传输性质。结果表明，这些材料是直接带隙半导体（1.13、1.38 eV），Cu与（Se/Te）之间存在共价键。计算得到的低有效质量和高载流子迁移率（超过10 cm²/V·s）突出表明KCuX具有良好的载流子传输性能，这些材料可能在太阳能电池吸收层和纳米电子器件中具有潜在应用。吸收光谱表明，这些三元晶体是UV-A光吸收体，可用于光伏和光电探测器应用。为了进一步探索这些材料在电子带隙和电荷传输性质方面的应用，因为它们被认为在未来的当代电子器件中有用，我们对压力（直至5 GPa）的影响进行了研究。结果观察到，压力提高了KCuX的本征载流子迁移率和热稳定性，表明这些材料能够承受强大的外部条件。
