论文标题

分析CATIO3作为太阳能电池的无毒原材料的结构特性和光电特性:DFT研究

Analysis of the structural characteristics and optoelectronic properties of CaTiO3 as a non-toxic raw material for solar cells: a DFT study

论文作者

Nematov, D. D., Burhonzoda, A. S., Shokir, F.

论文摘要

研究了α,\ {beta}的结构和光电特性,在DFT框架中,研究了第一原理量子化学计算的钛钙的γ相。优化几何形状时,使用GGA近似。美国获得的松弛晶格参数与实验类似物相同。已经确定,钛钙钙最稳定的阶段是正交合成型,与实验测量结果相对应。结果表明,随着从α相到γ相的过渡,这些系统中的晶格常数参数和原子间距离增加。这些材料的光电特性已使用WIER2K代码进行了研究。高精度TB-MBJ近似用于计算交换相关效应。对这些材料的电子特性的分析表明,钛钙钙的所有研究阶段都属于宽间隙半导体类别。计算出的Cubic,Tetragonal和Orthorhombic Catio3系统的带隙分别为2.83、3.07和3.26 eV。根据DOS图的分析,发现钛酸钙的四方相具有最高的状态密度。研究系统的光学常数的计算表明,CATIO3立方系统的特征是吸收能力增加和相对较高的光导率。但是,对于钛钙钙的其他两个阶段,计算给出了相同的模式,即,四方和正交catio3系统的吸收和光电导率光谱实际上是重合的。

Structural and optoelectronic properties of α, \{beta}, γ phases of calcium titanate are studied with the implementation of first-principles quantum-chemical calculations in the framework of DFT. When optimizing the geometry, the GGA approximation was used. The relaxed lattice parameters obtained by us are identical with the experimental analogs. It has been established that the most stable phase of calcium titanate is the orthorhombic syngony, which corresponds to the results of experimental measurements. It is shown that as the transition from the α-phase to the γ-phase proceeds, the lattice constant parameters and the interatomic distance in these systems increase. The optoelectronic properties of these materials have been studied using the Wien2k code. The high-precision TB-mBJ approximation was used to calculate the exchange-correlation effects. An analysis of the electronic properties of these materials showed that all the studied phases of calcium titanate belong to the class of wide-gap semiconductors. The calculated band gaps for the cubic, tetragonal, and orthorhombic CaTiO3 systems are 2.83, 3.07, and 3.26 eV, respectively. According to the analysis of DOS-plots, it was found that the tetragonal phase of calcium titanate is characterized by the highest density of states. Calculations of the optical constants of the systems under study showed that the CaTiO3 cubic system is characterized by an increased absorption capacity and a relatively high photoconductivity. However, for the other two phases of calcium titanate, the calculations gave identical patterns, i.e., the absorption and optical conductivity spectra of the tetragonal and orthorhombic CaTiO3 systems practically coincide.

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