ArticleJournal of molecular modeling2024
Effect of O-doping on electronic and optical properties of monolayer MoSe
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Theoretical study on the effect of shear deformation on MoTeJournal of molecular modeling · 2024Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextIn this study, the electronic structures and optical properties of the pure MoSe
methodsThis study is founded on the CASTEP module in the Materials-Studio software within the first-principles of the density-functional theory framework. The photoelectric properties of the intrinsic and doped systems under shear deformation are calculated using the Perdew-Burke-Ernzerh (PBE) of generalized function under the generalized gradient approximation (GGA). The Monkhorst-Pack special K-point sampling method is used in the calculations, and a 5 × 5 × 1 K-point grid is used for the calculations with a plane-wave truncation energy of 400 eV in the optimization of the structure of each model. After geometrical optimization, the energy convergence criterion for each atom is 1 × 10
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Registered trials
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