单斜晶系
材料科学
亚稳态
单层
热稳定性
化学物理
杰纳斯
相变
红外线的
格子(音乐)
费米能级
结晶学
凝聚态物理
纳米技术
晶体结构
化学
物理
光学
有机化学
量子力学
声学
电子
作者
Elie A. Moujaes,W.A. Diery
标识
DOI:10.1016/j.physe.2020.114611
摘要
In this work, we artificially create new metastable allotropes (called 1OT) of the two-dimensional (2D) Pd transition metal dichalcogenides (TMD) PdS2, PdSe2 and PdSSe belonging to the 2D monoclinic (oblique) structure but characterized by the same side view environment as the 1T phase. All three structures demonstrate a semimetallic behavior with a non zero density of states (DOS) at the Fermi level. Linear optical calculations suggest that they have a wider range of absorption spectra than the 1T systems and can emit or absorb within the infrared (IR) spectrum. They are also mechanically stable and should, in principle, possess a smaller thermal lattice conductivity (κL) than their 1T analogues. Molecular dynamics (MD) simulations reveal that the pristine 1OT structures are thermally stable at temperatures higher than 300 K whereas the Janus PdSSe system remains stable up to temperatures close to 600 K and is completely destroyed at 900 K. Therefore these structures should generally be experimentally synthesized at ambient temperatures.
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