Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties
| Autor: | Evgeni S. Penev, Boris I. Yakobson, Nicola Marzari |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
computational modeling
Materials science General Physics and Astronomy chemistry.chemical_element 02 engineering and technology pseudo-magnetic fields 010402 general chemistry 01 natural sciences electronic-properties law.invention nanodevices law predicting synthesizability General Materials Science two-dimensional materials Boron density-functional theory density functional theory Superconductivity Condensed matter physics Graphene carbon superconductivity graphene General Engineering transition 021001 nanoscience & nanotechnology simulation 0104 chemical sciences chemistry first-principles calculations Theoretical methods Grain boundary Density functional theory theoretical methods structure/properties prediction Current (fluid) 0210 nano-technology boron Carbon grain-boundaries |
| Zdroj: | ACS nano. 15(4) |
| ISSN: | 1936-086X |
| Popis: | Predictive modeling of two-dimensional (2D) materials is at the crossroad of two current rapidly growing interests: 2D materials per se, massively sought after and explored in experimental laboratories, and materials theoretical-computational models in general, flourishing on a fertile mix of condensed-matter physics and chemistry with advancing computational technology. Here the general methods and specific techniques of modeling are briefly overviewed, along with a somewhat philosophical assessment of what "prediction" is, followed by selected practical examples for 2D materials, from structures and properties, to device functionalities and synthetic routes for their making. We conclude with a brief sketch-outlook of future developments. |
| Databáze: | OpenAIRE |
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