Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers
Flat honeycomblike Sb and Bi monolayers have been fabricated epitaxially on Ag(111) and SiC(0001) substrates, respectively, although their freestanding structures are found to prefer a buckled form. Based on ab initio total energy calculations and phonon mode analysis, here we reveal that the charge...
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MDPI AG
2024-12-01
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| author | Chang-Tian Wang Yuanji Xu Chang Zhou |
| author_facet | Chang-Tian Wang Yuanji Xu Chang Zhou |
| author_sort | Chang-Tian Wang |
| collection | DOAJ |
| description | Flat honeycomblike Sb and Bi monolayers have been fabricated epitaxially on Ag(111) and SiC(0001) substrates, respectively, although their freestanding structures are found to prefer a buckled form. Based on ab initio total energy calculations and phonon mode analysis, here we reveal that the charge (electron) can essentially induce the structural stability of planar antimonene and bismuthene. With increasing of the charge, the flat antimonene and bismuthene become more stable than the buckled form in energy, as the charge is larger than 0.22–0.24 electrons per atom. Meanwhile, the phonon modes can also be stable with increasing charge for flat monolayer. Similar behavior is also found in PbTe monolayers. The present results provide an excellent account for experimental observations and reveal the stabilization mechanism of the flat honeycomb-like Sb, Bi, and PbTe monolayers. |
| format | Article |
| id | doaj-art-e934450452224ff9be13f9d7bd4ae779 |
| institution | DOAJ |
| issn | 2075-4701 |
| language | English |
| publishDate | 2024-12-01 |
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| spelling | doaj-art-e934450452224ff9be13f9d7bd4ae7792025-08-20T02:43:49ZengMDPI AGMetals2075-47012024-12-011412137710.3390/met14121377Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe MonolayersChang-Tian Wang0Yuanji Xu1Chang Zhou2Beijing Advanced Innovation Center for Materials Genome Engineering, Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, ChinaInstitute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, ChinaState Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, ChinaFlat honeycomblike Sb and Bi monolayers have been fabricated epitaxially on Ag(111) and SiC(0001) substrates, respectively, although their freestanding structures are found to prefer a buckled form. Based on ab initio total energy calculations and phonon mode analysis, here we reveal that the charge (electron) can essentially induce the structural stability of planar antimonene and bismuthene. With increasing of the charge, the flat antimonene and bismuthene become more stable than the buckled form in energy, as the charge is larger than 0.22–0.24 electrons per atom. Meanwhile, the phonon modes can also be stable with increasing charge for flat monolayer. Similar behavior is also found in PbTe monolayers. The present results provide an excellent account for experimental observations and reveal the stabilization mechanism of the flat honeycomb-like Sb, Bi, and PbTe monolayers.https://www.mdpi.com/2075-4701/14/12/1377first-principles calculationsstructural stabilitymonolayerscomposites |
| spellingShingle | Chang-Tian Wang Yuanji Xu Chang Zhou Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers Metals first-principles calculations structural stability monolayers composites |
| title | Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers |
| title_full | Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers |
| title_fullStr | Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers |
| title_full_unstemmed | Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers |
| title_short | Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers |
| title_sort | charge induced structural stability and electronic property of sb bi and pbte monolayers |
| topic | first-principles calculations structural stability monolayers composites |
| url | https://www.mdpi.com/2075-4701/14/12/1377 |
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