Band-gap tuning and optical response of two-dimensional : A first-principles real-space study of disordered two-dimensional materials
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 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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1379167
- Alternate Identifier(s):
- OSTI ID: 1374657
- Report Number(s):
- IS-J-9436
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1702816
- Grant/Contract Number:
- AC02-07CH11358
- Resource 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)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
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., 2017.
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. https://doi.org/10.1103/PhysRevB.96.054203
Sadhukhan, Banasree, Singh, Prashant, Nayak, Arabinda, Datta, Sujoy, Johnson, Duane D., and Mookerjee, Abhijit. Wed .
"Band-gap tuning and optical response of two-dimensional SixC1-x : A first-principles real-space study of disordered two-dimensional materials". United States. https://doi.org/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 = {Wed Aug 09 00:00:00 EDT 2017},
month = {Wed Aug 09 00:00:00 EDT 2017}
}
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