G0W0 plus BSE calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application authors
Theoretical calculations of structural, electronic, excitonic and optical properties of N-doped Sb2S3 are studied using highly accurate first-principles approach within many-body perturbation theory (MBPT) formalism. The calculated structural parameters of undoped Sb2S3 within Wu-Cohen’s generalized...
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my.utm.966972022-08-17T07:16:18Z http://eprints.utm.my/id/eprint/96697/ G0W0 plus BSE calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application authors Lawal, Abdullahi Shaari, A. Taura, L. S. Radzwan, Afiq Idris, M. C. Madugu, M. L. QC Physics Theoretical calculations of structural, electronic, excitonic and optical properties of N-doped Sb2S3 are studied using highly accurate first-principles approach within many-body perturbation theory (MBPT) formalism. The calculated structural parameters of undoped Sb2S3 within Wu-Cohen’s generalized gradient approximation (WC-GGA) are reasonably close to those obtained in experimental measurement. Many-body perturbation theory (MBPT) based on the G0W0 approximation is used for the quasiparticle (QP) band structure. The bandgap value of 1.70 eV for the undoped Sb2S3 crystal within G0W0 approximation is consistent with the experimental value of 1.70–1.80 eV. When one atom of N is introduced into Sb2S3 at Sb site, the doping effects modified the band gap from 1.70 to 1.17 eV. Also, by introducing one atom of N to S site, the band gap value reduced to 0.96 eV. Our findings confirmed that non-metal doping narrow the energy gap of semiconductor materials. The optical properties of pure and N-doped Sb2S3 are computed using G0W0 plus Bethe-Salpeter Equation (BSE) which include both electron-electron (e-e) and electron-hole (e-h) interactions. The optical gap for Sb16S24, Sb15N1S24 and Sb16S23N1 were found to be 1.54, 0.97 and 0.82 eV, respectively. The narrowing effects and strong optical absorption of N-doped Sb2S3 suggest that the investigated material is suitable for solar cells and near infrared optoelectronic applications. Elsevier Ltd 2021-03-15 Article PeerReviewed Lawal, Abdullahi and Shaari, A. and Taura, L. S. and Radzwan, Afiq and Idris, M. C. and Madugu, M. L. (2021) G0W0 plus BSE calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application authors. Materials Science in Semiconductor Processing, 124 (NA). pp. 1-8. ISSN 1369-8001 http://dx.doi.org/10.1016/j.mssp.2020.105592 DOI:10.1016/j.mssp.2020.105592 |
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QC Physics Lawal, Abdullahi Shaari, A. Taura, L. S. Radzwan, Afiq Idris, M. C. Madugu, M. L. G0W0 plus BSE calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application authors |
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Theoretical calculations of structural, electronic, excitonic and optical properties of N-doped Sb2S3 are studied using highly accurate first-principles approach within many-body perturbation theory (MBPT) formalism. The calculated structural parameters of undoped Sb2S3 within Wu-Cohen’s generalized gradient approximation (WC-GGA) are reasonably close to those obtained in experimental measurement. Many-body perturbation theory (MBPT) based on the G0W0 approximation is used for the quasiparticle (QP) band structure. The bandgap value of 1.70 eV for the undoped Sb2S3 crystal within G0W0 approximation is consistent with the experimental value of 1.70–1.80 eV. When one atom of N is introduced into Sb2S3 at Sb site, the doping effects modified the band gap from 1.70 to 1.17 eV. Also, by introducing one atom of N to S site, the band gap value reduced to 0.96 eV. Our findings confirmed that non-metal doping narrow the energy gap of semiconductor materials. The optical properties of pure and N-doped Sb2S3 are computed using G0W0 plus Bethe-Salpeter Equation (BSE) which include both electron-electron (e-e) and electron-hole (e-h) interactions. The optical gap for Sb16S24, Sb15N1S24 and Sb16S23N1 were found to be 1.54, 0.97 and 0.82 eV, respectively. The narrowing effects and strong optical absorption of N-doped Sb2S3 suggest that the investigated material is suitable for solar cells and near infrared optoelectronic applications. |
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Lawal, Abdullahi Shaari, A. Taura, L. S. Radzwan, Afiq Idris, M. C. Madugu, M. L. |
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Lawal, Abdullahi Shaari, A. Taura, L. S. Radzwan, Afiq Idris, M. C. Madugu, M. L. |
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Lawal, Abdullahi |
title |
G0W0 plus BSE calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application authors |
title_short |
G0W0 plus BSE calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application authors |
title_full |
G0W0 plus BSE calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application authors |
title_fullStr |
G0W0 plus BSE calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application authors |
title_full_unstemmed |
G0W0 plus BSE calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application authors |
title_sort |
g0w0 plus bse calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application authors |
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Elsevier Ltd |
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2021 |
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http://eprints.utm.my/id/eprint/96697/ http://dx.doi.org/10.1016/j.mssp.2020.105592 |
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