Zhang Mingxiang, Zhang Aixinye, Ren Hao, Guo Wenyue, Ding Feng, Zhao Wen
School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, Shandong China.
Institute of Technology for Carbon Neutrality, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China.
Precis Chem. 2024 Sep 30;2(10):545-552. doi: 10.1021/prechem.4c00049. eCollection 2024 Oct 28.
Using density functional theory, we carefully calculated the relative stability of monolayer, few-layer, and cluster structures with Penta PdSe, T-phase PdSe, and PdSe-phase. We found that the stability of Penta PdSe increases with the number of layers. The Penta PdSe, T-phase PdSe, and PdSe monolayers are all semiconducting, with band gaps of 1.77, 0.81, and 0.65 eV, respectively. The formation energy of palladium selenide clusters with different phase structures is calculated, considering the cluster size, stoichiometry, and chemical environment. Under typical experimental conditions, PdSe phase clusters are found to be dominant, having the lowest formation energy among all of the phases considered, with this dominance increasing as cluster size grows. Adjusting the Pd-Se ratio in the environment allows for controlled synthesis of specific palladium selenide phases, providing theoretical insights into the nucleation mechanisms of PdSe and other transition metal chalcogenides.
我们使用密度泛函理论，仔细计算了具有五边形 PdSe、T 相 PdSe 和 PdSe 相的单层、少层和团簇结构的相对稳定性。我们发现五边形 PdSe 的稳定性随层数增加而提高。五边形 PdSe、T 相 PdSe 和 PdSe 单层均为半导体，其带隙分别为 1.77、0.81 和 0.65 eV。考虑到团簇尺寸、化学计量比和化学环境，计算了不同相结构的硒化钯团簇的形成能。在典型实验条件下，发现 PdSe 相团簇占主导地位，在所考虑的所有相中具有最低的形成能，且这种主导地位随着团簇尺寸的增大而增强。通过调整环境中的 Pd - Se 比例，可以实现特定硒化钯相的可控合成，为 PdSe 和其他过渡金属硫族化合物的成核机制提供了理论见解。
