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 

机构地区：[1]School of Materials Science and Engineering,China University of Petroleum(East China),Qingdao 266580 Shandong,China [2]Institute of Technology for Carbon Neutrality,Shenzhen Institute of Advanced Technology,Chinese Academy of Sciences,Shenzhen 518055,China [3]Faculty of Materials Science and Energy Engineering,Shenzhen University of Advanced Technology,Shenzhen 518055,China

出　　处：《Precision Chemistry》2024年第10期545-552,共8页精准化学（英文）

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).

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)-phase.We found that the stability of Penta Pd(Se)_(2) increases with the number of layers.The 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,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,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 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 Pd(Se)_(2) and other transition metal chalcogenides.

关 键 词：palladium selenide structural stability electronic properties CLUSTER formation energy 

分 类 号：O64[理学—物理化学]