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Electronic structure and optical characteristic for Pd3P2S8 layers
Solid State Communications ( IF 2.1 ) Pub Date : 2020-02-01 , DOI: 10.1016/j.ssc.2019.113786
Yun Shan , Tinghui Li , Lizhe Liu

Abstract Ternary palladium thiophosphate (Pd3P2S8), a new member of layered compound with interlocked layered structure, has attracted much attention due to its intriguing physical and chemical properties. However, its electronic structure and optical characteristic have not been discussed so far. Different from other two-dimensional materials, our calculated results indicate that the bandgap decreases to 2.55 eV (bulk) from 2.94 eV (monolayer) due to interlayer coupling, and the band structure of monolayer is independent of imposed external strain. In particular, its intrinsic electronic structure cannot be affected by the oxidation process, in which the monolayer displays a stable semiconducting feature. These novel physical properties provide a new insight into designing new-type photovoltaic devices.

中文翻译:

Pd3P2S8 层的电子结构和光学特性

摘要 三元硫代磷酸钯(Pd3P2S8)是一种具有互锁层状结构的层状化合物的新成员,因其有趣的物理和化学性质而备受关注。然而,到目前为止还没有讨论过它的电子结构和光学特性。与其他二维材料不同,我们的计算结果表明,由于层间耦合,带隙从 2.94 eV(单层)减小到 2.55 eV(体),并且单层的能带结构与施加的外部应变无关。特别是,其固有的电子结构不受氧化过程的影响,其中单层显示出稳定的半导体特性。这些新颖的物理特性为设计新型光伏器件提供了新的见解。
更新日期:2020-02-01
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