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

Band-gap tuning and optical response of two-dimensional SixC1-x: A first-principles real-space... 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. C 6, 1340 (1973)JPSOAW0022-371910.1088/0022-3719/6/8/003] formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential [Singh, Harbola, Hemanadhan, Mookerjee, and Johnson, Phys. Rev. B 93, 085204 (2016)2469-995010.1103/PhysRevB.93.085204]. 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. Our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

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

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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

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. C 6, 1340 (1973)JPSOAW0022-371910.1088/0022-3719/6/8/003] formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential [Singh, Harbola, Hemanadhan, Mookerjee, and Johnson, Phys. Rev. B 93, 085204 (2016)2469-995010.1103/PhysRevB.93.085204]. 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. Our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.
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Publisher
The American Physical Society
Copyright
Copyright © ©2017 American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.96.054203
Publisher site
See Article on Publisher Site

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. C 6, 1340 (1973)JPSOAW0022-371910.1088/0022-3719/6/8/003] formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential [Singh, Harbola, Hemanadhan, Mookerjee, and Johnson, Phys. Rev. B 93, 085204 (2016)2469-995010.1103/PhysRevB.93.085204]. 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. Our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Aug 9, 2017

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