In this work, we artificially create new metastable allotropes (called 1O_T) 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 (κ_L) than their 1T analogues. Molecular dynamics (MD) simulations reveal that the pristine 1O_T 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.

在这项工作中，我们人为地创建了二维（2D）Pd过渡金属_二卤化金属（TMD）PdS ₂，PdSe ₂和PdSSe的新亚稳态同素异形体（称为1O _T），它们属于2D单斜（斜）结构，但具有以下特征：与1T阶段相同的侧视图环境。所有这三种结构均表现出在费米能级下具有非零状态密度（DOS）的半金属行为。线性光学计算表明，与1T系统相比，它们的吸收光谱范围更广，并且可以在红外（IR）光谱内发射或吸收。他们也是机械稳定，并应在原则上，拥有更小的晶格热导率（κ_大号），而不是其1T类似物。分子动力学（MD）模拟表明，原始的1O _T结构在高于300 K的温度下是热稳定的，而Janus PdSSe系统在接近600 K的温度下仍保持稳定，并在900 K时被完全破坏。因此，这些结构通常应为在环境温度下实验合成。