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

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda; Datta, Sujoy; Johnson, Duane D.; Mookerjee, Abhijit

doi:10.1103/PhysRevB.96.054203

Title: Band-gap tuning and optical response of two-dimensional ${Si}_{x} C_{1 - x}$ : A first-principles real-space study of disordered two-dimensional materials

Journal Article · Wed Aug 09 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.96.054203· OSTI ID:1379167

Sadhukhan, Banasree ^[1]; Singh, Prashant ^[2]; Nayak, Arabinda ^[1]; Datta, Sujoy ^[3]; Johnson, Duane D. ^[2]; Mookerjee, Abhijit ^[4]

Presidency Univ., Kolkata (India)
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Univ. of Calcutta, Kolkata (India)
S. N. Bose National Center for Basic Sciences, Kolkata (India)

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 formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. 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_xC_1–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. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1379167

Alternate ID(s):: OSTI ID: 1374657

Report Number(s):: IS-J-9436; PRBMDO; TRN: US1702816

Journal Information:: Physical Review B, Vol. 96, Issue 5; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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Title: Band-gap tuning and optical response of two-dimensional Si x C 1 - x : A first-principles real-space study of disordered two-dimensional materials

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Title: Band-gap tuning and optical response of two-dimensional ${Si}_{x} C_{1 - x}$ : A first-principles real-space study of disordered two-dimensional materials