论文标题
硫酸钠硫代基化钠的电子，光学和热电特性：第一原理研究
Electronic, optical and thermoelectric properties of sodium pnictogen chalcogenides: A first principles study
论文作者
论文摘要
三元葡萄糖生成剂已最近研究了在光伏和热电设备中的应用。我们研究了九个三元硫酸元素的结构，电子，光学和热电特性，naax $ _ {2} $，其中a代表pnictogens（as，sb和te），x代表chalcogens（s，se和te）。基于密度功能理论的计算得出以下结果：（i）声子分散曲线预测三种化合物，naass $ _ {2} $，NASBS $ _ {2} $，以及NASBSE $ _ {2} $，在Monoclinic，C2/C，c2/c，II）的属性中，将属性均匀地显示为动态稳定，并将其动态稳定（II），II），II（II），II（II），请参见（II）。高度的各向异性，（iii）A-X电子粘结特征随着原子尺寸不匹配而引起的结构扭曲的特征差异很大，因此直接影响稳定性，（iv）在稳定的化合物中观察到强吸收强大，其系数在10 $^{4} $^{4} $^$^$^$^$^$^$^$^$^ - cm中，范围从（v）在此类材料中通常达到的载体浓度，高超过500 $ $ $ v/k的塞贝克系数非常高。从这些结果中，我们得出结论，NAASS $ _ {2} $，NASBS $ _ {2} $和NASBSE $ _ {2} $都是光伏的候选者，尤其是在串联太阳能电池中，尤其是在串联太阳能电池和热电上。建议实验合成和验证。
Ternary chalcogenides have been of recent investigation for applications in photovoltaic and thermoelectric devices. We study the structural, electronic, optical, and thermoelectric properties of nine ternary chalcogenides, NaAX$_{2}$, where A represents pnictogens (As, Sb, and Te) and X represents chalcogens (S, Se, and Te). Calculations based on density functional theory yield the following results: (i) phonon dispersion curves predict three of the compounds, NaAsS$_{2}$, NaSbS$_{2}$, and NaSbSe$_{2}$, to be dynamically stable in the monoclinic, C2/c, structure, (ii) the layered atomistic configuration causes the corresponding electronic and optical properties to display a high degree of anisotropy, (iii) A-X electronic bonding features vary significantly with structural distortions arising from atomic size mismatch, therefore directly influencing stability, (iv) strong absorption is observed in the stable compounds, with coefficients ranging from 10$^{4}$ to 10$^{5}$ cm$^{-1}$ in the visible-UV range, and (v) remarkably high Seebeck coefficients exceeding 500 $μ$V/K at carrier concentrations commonly achieved in such materials. From these results, we conclude that NaAsS$_{2}$, NaSbS$_{2}$, and NaSbSe$_{2}$ are suitable candidates for both photovoltaic, particularly in tandem solar cells, and thermoelectric applications. Experimental synthesis and verification are suggested.
