Simulation of physical properties of the chalcogenide glass As 2 S 3 using a density-functional-based tight-binding method
Simulation of physical properties of the chalcogenide glass As 2 S 3 using a density-functional-based tight-binding method
复制标题
使用基于密度泛函的紧束缚方法模拟硫属化物玻璃 As 2 S 3 的物理性质
DOI：
10.1103/physrevb.69.144202
复制
发表时间：
2003
影响因子：
3.7
通讯作者：
T. Frauenheim
中科院分区：
文献类型：
--
作者：
S. Simdyankin;S. Elliott;Z. Hajnal;T. Niehaus;T. Frauenheim
我们采用密度泛函紧束缚方法建立了规范硫系玻璃非晶${\mathrm{As}}_{2}{\mathrm{S}}_{3}的结构模型。模型的范围从一个包含缺陷的化学（同极键）和拓扑（价交替对）的性质是一个无缺陷（化学计量）。模拟模型的结构，振动和电子性质与实验数据吻合良好。所有模型得到的电子态密度显示干净的光学带隙。一定程度的电子状态的本地化的带边观察到的所有模型，这表明硫系玻璃中的光致现象可能不一定是由于激发的缺陷只有一个特定的种类。
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous ${\mathrm{As}}_{2}{\mathrm{S}}_{3}.$ The models range from one containing defects that are both chemical (homopolar bonds) and topological (valence-alternation pairs) in nature to one that is defect-free (stoichiometric). The structural, vibrational, and electronic properties of the simulated models are in good agreement with experimental data where available. The electronic densities of states obtained for all models show clean optical band gaps. A certain degree of electron-state localization at the band edges is observed for all models, which suggests that photoinduced phenomena in chalcogenide glasses may not necessarily be attributed to the excitation of defects of only one particular kind.
DOI：
10.1002/9783527602544
发表时间：
2003
期刊：
--
影响因子：
--
作者：
A. Kolobov
通讯作者：
A. Kolobov