Electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions: A DFT study
| Autor: | Luiz Antonio Ribeiro Junior, Ramiro M. dos Santos, William F. Giozza, Luiz F. Roncaratti, Wiliam Ferreira da Cunha, Rafael T. de Sousa Júnior |
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| Rok vydání: | 2021 |
| Předmět: |
J.2.0
I.6.0 Materials science Band gap FOS: Physical sciences General Physics and Astronomy 02 engineering and technology 010402 general chemistry 01 natural sciences Condensed Matter::Materials Science Lattice (order) Mesoscale and Nanoscale Physics (cond-mat.mes-hall) Atom Janus Physical and Theoretical Chemistry Condensed Matter - Materials Science Condensed Matter - Mesoscale and Nanoscale Physics Condensed matter physics Materials Science (cond-mat.mtrl-sci) Heterojunction 021001 nanoscience & nanotechnology 00-XX 0104 chemical sciences Chemical species Dipole Density functional theory 0210 nano-technology |
| Zdroj: | Chemical Physics Letters. 771:138495 |
| ISSN: | 0009-2614 |
| Popis: | The electronic and structural properties of Janus MoSSe/MoX$_2$ (X=S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified from cohesion energy calculations. Results showed that single-atom vacancies induce the appearance of flat midgap states, and a substantial amount of charge is localized in the vicinity of these defects. As a consequence, these heterojunctions presented an intrinsic dipole moment. No bond reconstructions were noted by removing an atom from the lattice, regardless of its chemical species. Our calculations predicted indirect electronic bandgap values between 1.6-1.7 eV. Comment: 10 pages, 5 Figures |
| Databáze: | OpenAIRE |
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