Controlled Synthesis and Phase Transition Mechanisms of Palladium Selenide:A First-Principles Study

作     者：Mingxiang Zhang Aixinye Zhang Hao Ren Wenyue Guo Feng Ding Wen Zhao 

作者机构：School of Materials Science and EngineeringChina University of Petroleum(East China)Qingdao 266580 ShandongChina Institute of Technology for Carbon NeutralityShenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China Faculty of Materials Science and Energy EngineeringShenzhen University of Advanced TechnologyShenzhen 518055China 

出 版 物：《Precision Chemistry》 (精准化学（英文）)

年 卷 期：2024年第2卷第10期

页      面：545-552页

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：financial support from the National Natural Science Foundation of China(12104513) the Shandong Provincial Natural Science Foundation of China(ZR2020QA050) the Taishan Scholars Program of Shandong Province(tsqn201909071) 

主　　题：palladium selenide structural stability electronic properties cluster formation energy 

摘      要：Using density functional theory,we carefully calculated the relative stability of monolayer,few-layer,and cluster structures with Penta Pd(Se)_(2),T-phase Pd(Se)_(2),and Pd_(2)Se_(3)-*** found that the stability of Penta Pd(Se)_(2) increases with the number of *** Penta Pd(Se)_(2),T-phase Pd(Se)_(2),and Pd_(2)Se_(3) monolayers are all semiconducting,with band gaps of 1.77,0.81,and 0.65 eV,*** formation energy of palladium selenide clusters with different phase structures is calculated,considering the cluster size,stoichiometry,and chemical *** typical experimental conditions,Pd_(2)Se_(3) 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 *** the Pd−Se ratio in the environment allows for controlled synthesis of specific palladium selenide phases,providing theoretical insights into the nucleation mechanisms of Pd(Se)_(2) and other transition metal chalcogenides.