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

Autor: Zhang M; School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, Shandong China., Zhang A; School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, Shandong China., Ren H; School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, Shandong China., Guo W; School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, Shandong China., Ding F; Institute of Technology for Carbon Neutrality, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China.; Faculty of Materials Science and Energy Engineering, Shenzhen University of Advanced Technology, Shenzhen 518055, China., Zhao W; School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, Shandong China.
Jazyk: angličtina
Zdroj: Precision chemistry [Precis Chem] 2024 Sep 30; Vol. 2 (10), pp. 545-552. Date of Electronic Publication: 2024 Sep 30 (Print Publication: 2024).
DOI: 10.1021/prechem.4c00049
Abstrakt: Using density functional theory, we carefully calculated the relative stability of monolayer, few-layer, and cluster structures with Penta PdSe 2 , T-phase PdSe 2 , and Pd 2 Se 3 -phase. We found that the stability of Penta PdSe 2 increases with the number of layers. The Penta PdSe 2 , T-phase PdSe 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 PdSe 2 and other transition metal chalcogenides.
Competing Interests: The authors declare no competing financial interest.
(© 2024 The Authors. Co-published by University of Science and Technology of China and American Chemical Society.)
Databáze: MEDLINE
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