{"title":"Controlled Synthesis and Phase Transition Mechanisms of Palladium Selenide: A First-Principles Study","authors":"Mingxiang Zhang, Aixinye Zhang, Hao Ren, Wenyue Guo, Feng Ding and Wen Zhao*, ","doi":"10.1021/prechem.4c0004910.1021/prechem.4c00049","DOIUrl":null,"url":null,"abstract":"<p >Using density functional theory, we carefully calculated the relative stability of monolayer, few-layer, and cluster structures with Penta PdSe<sub>2</sub>, T-phase PdSe<sub>2</sub>, and Pd<sub>2</sub>Se<sub>3</sub>-phase. We found that the stability of Penta PdSe<sub>2</sub> increases with the number of layers. The Penta PdSe<sub>2</sub>, T-phase PdSe<sub>2</sub>, and Pd<sub>2</sub>Se<sub>3</sub> 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<sub>2</sub>Se<sub>3</sub> 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<sub>2</sub> and other transition metal chalcogenides.</p>","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"2 10","pages":"545–552 545–552"},"PeriodicalIF":0.0000,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/prechem.4c00049","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Precision Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://pubs.acs.org/doi/10.1021/prechem.4c00049","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
Using density functional theory, we carefully calculated the relative stability of monolayer, few-layer, and cluster structures with Penta PdSe2, T-phase PdSe2, and Pd2Se3-phase. We found that the stability of Penta PdSe2 increases with the number of layers. The Penta PdSe2, T-phase PdSe2, and Pd2Se3 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, Pd2Se3 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 PdSe2 and other transition metal chalcogenides.
期刊介绍：
Chemical research focused on precision enables more controllable predictable and accurate outcomes which in turn drive innovation in measurement science sustainable materials information materials personalized medicines energy environmental science and countless other fields requiring chemical insights.Precision Chemistry provides a unique and highly focused publishing venue for fundamental applied and interdisciplinary research aiming to achieve precision calculation design synthesis manipulation measurement and manufacturing. It is committed to bringing together researchers from across the chemical sciences and the related scientific areas to showcase original research and critical reviews of exceptional quality significance and interest to the broad chemistry and scientific community.
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