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Band-gap tuning and optical response of two-dimensional SixC1-x: A first-principles real-space study of disordered two-dimensional materials

TitleBand-gap tuning and optical response of two-dimensional SixC1-x: A first-principles real-space study of disordered two-dimensional materials
Publication TypeJournal Article
Year of Publication2017
AuthorsSadhukhan, B, Singh, P, Nayak, A, Datta, S, Johnson, DD, Mookerjee, A
JournalPhysical Review B
Volume96
Pagination054203
Date Published08
Type of ArticleArticle
ISBN Number2469-9950
Accession NumberWOS:000407264000001
Keywordsab-initio, bilayer graphene, electronic-structure, local atomic environment, nanotubes, physics, recursion method, silicon-carbide, states, systems, tunable bandgap
Abstract

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique [Mookerjee, J. Phys. C6, 1340 (1973)] formulated with the tight-binding linear muffin-tin orbital basis with the van LeeuwenBaerends corrected exchange potential [Singh, Harbola, Hemanadhan, Mookerjee, and Johnson, Phys. Rev. B 93, 085204 (2016)]. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si x C1-x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussed in the light of the available experimental and other theoretical data. Our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.

DOI10.1103/PhysRevB.96.054203
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