Bond strengthening in lateral heterostructures of transition metal dichalcogenides
| Autor: | Eun Gong Ahn, Il-Seok Jeong, Joo-Hyoung Lee |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Heterojunction Charge (physics) 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology 01 natural sciences Electronegativity Crystallography Chalcogen Transition metal 0103 physical sciences Atom Density functional theory 010306 general physics 0210 nano-technology |
| Zdroj: | Physical Review B. 102 |
| ISSN: | 2469-9969 2469-9950 |
| DOI: | 10.1103/physrevb.102.075441 |
| Popis: | The adhesion strength of lateral heterostructures composed of transition metal dichalcogenides ($\mathrm{Mo}{\mathrm{S}}_{2}, \mathrm{Mo}{\mathrm{Se}}_{2}, {\mathrm{WS}}_{2}$, and $\mathrm{W}{\mathrm{Se}}_{2}$) monolayers is investigated with first-principles electronic structure calculations. Our density functional theory calculations demonstrate that the adhesion strength, which is gauged by the ideal work of separation (${W}_{\mathrm{sep}}$), strongly depends on the local atomic configuration, and that ${W}_{\mathrm{sep}}$ becomes enhanced (diminished) at the interface where a chalcogen atom forms bonds with one (two) W and two (one) Mo atoms compared to those of the homogeneous cases. It is further shown that the increase (decrease) in ${W}_{\mathrm{sep}}$ from the homogeneous value is caused by the charge redistribution among the interfacial bonds, which is determined by the differences in the electronegativity of the transition metal species at the interface. Such geometrically controlled interfacial strength presents a route to control the materials' mechanical characteristics through structural engineering. |
| Databáze: | OpenAIRE |
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