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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

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.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [2] ;  [4]
  1. Presidency Univ., Kolkata (India)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. Univ. of Calcutta, Kolkata (India)
  4. S. N. Bose National Center for Basic Sciences, Kolkata (India)
Publication Date:
Report Number(s):
IS-J-9436
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1702816
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 5; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1379167
Alternate Identifier(s):
OSTI ID: 1374657

Sadhukhan, Banasree, Singh, Prashant, Nayak, Arabinda, Datta, Sujoy, Johnson, Duane D., and Mookerjee, Abhijit. Band-gap tuning and optical response of two-dimensional SixC1-x : A first-principles real-space study of disordered two-dimensional materials. United States: N. p., Web. doi:10.1103/PhysRevB.96.054203.
Sadhukhan, Banasree, Singh, Prashant, Nayak, Arabinda, Datta, Sujoy, Johnson, Duane D., & Mookerjee, Abhijit. Band-gap tuning and optical response of two-dimensional SixC1-x : A first-principles real-space study of disordered two-dimensional materials. United States. doi:10.1103/PhysRevB.96.054203.
Sadhukhan, Banasree, Singh, Prashant, Nayak, Arabinda, Datta, Sujoy, Johnson, Duane D., and Mookerjee, Abhijit. 2017. "Band-gap tuning and optical response of two-dimensional SixC1-x : A first-principles real-space study of disordered two-dimensional materials". United States. doi:10.1103/PhysRevB.96.054203. https://www.osti.gov/servlets/purl/1379167.
@article{osti_1379167,
title = {Band-gap tuning and optical response of two-dimensional SixC1-x : A first-principles real-space study of disordered two-dimensional materials},
author = {Sadhukhan, Banasree and Singh, Prashant and Nayak, Arabinda and Datta, Sujoy and Johnson, Duane D. and Mookerjee, Abhijit},
abstractNote = {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 SixC1–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.},
doi = {10.1103/PhysRevB.96.054203},
journal = {Physical Review B},
number = 5,
volume = 96,
place = {United States},
year = {2017},
month = {8}
}

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