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Sculpting the band gap: a computational approach

Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates that yield desired electronic density of states. Using tight-binding models, we show that thi...

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Detalles Bibliográficos
Autores principales: Prasai, Kiran, Biswas, Parthapratim, Drabold, D. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4614684/
https://www.ncbi.nlm.nih.gov/pubmed/26490203
http://dx.doi.org/10.1038/srep15522