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Growth, crystal structure and theoretical studies of energy and optical properties of CdTe 1−x Se x thin films
Applied Nanoscience Pub Date : 2021-01-03 , DOI: 10.1007/s13204-020-01635-0
A. I. Kashuba , H. A. Ilchuk , R. Yu. Petrus , B. Andriyevsky , I. V. Semkiv , E. O. Zmiyovska

CdTe1-xSex (CTS, x ≈ 0.1) thin film was prepared by quasi close-space sublimation method. The phase analysis and crystal structure refinement was examined with using X-ray diffraction data. CTS thin film crystallizes in cubic structure (structure type—ZnS, space group F-43 m, with unit-cell constants a = 6.395(3) Å and V = 261.6(4) Å3). Chemical composition of the films was examined using energy-dispersive spectroscopy (EDS). The estimated optical bandgap value of CTS (x ≈ 0.1) equal to ~ 1.37 eV. The electronic band structure of the CTS solid-state solution in the framework of the density functional theory calculations is investigated. The structures of the samples are constructed on the original binary compound CdTe, which crystallizes in the cubic phase. Based on the electronic band structure, the effective mass of electron, heavy hole, light hole, spin–orbit effective masses and reduced mass in G point are calculated. In addition, the exciton-binding energy, refractive index and high-frequency dielectric constant are calculated.



中文翻译:

CdTe 1-x Se x薄膜的生长,晶体结构以及能量和光学性质的理论研究

CdTe的1- XX(CTS,X  ≈0.1)薄膜通过准近空间升华方法制备。使用X射线衍射数据检查了相分析和晶体结构细化。CTS薄膜结晶在立方结构(结构型硫化锌,空间群˚F -43 米,具有晶胞常数一个 = 6.395(3)和V  = 261.6(4)3)。使用能量色散光谱法(EDS)检查膜的化学组成。CTS的估计光带隙值(x ≈0.1)等于〜1.37 eV。在密度泛函理论计算的框架内研究了CTS固态溶液的电子能带结构。样品的结构是在原始二元化合物CdTe上构建的,该化合物在立方相中结晶。根据电子带结构,计算电子的有效质量,重空穴,轻空穴,自旋轨道有效质量和G点的减少质量。另外,计算激子结合能,折射率和高频介电常数。

更新日期:2021-01-03
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