First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-xSx (x=0, 0.25, 0.50, 0.75 &1) alloys
Alloying of the zinc oxide (ZnO) with sulfur (S) chalcogen reveals vivid modifications of its electronic and optical properties driven by the dramatic restructuring of electronic structure. Here, we systematically executed mutual alloying of ZnO and ZnS in two different structural phases namely the...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Published: |
Elsevier Ltd
2021
|
| Subjects: |
| _version_ | 1796865747291471872 |
|---|---|
| author | Shabbir, Saira Shaari, A. Ul Haq, Bakhtiar Ahmed, R. Al Faify, S. Ahmed, M. Laref, A. |
| author_facet | Shabbir, Saira Shaari, A. Ul Haq, Bakhtiar Ahmed, R. Al Faify, S. Ahmed, M. Laref, A. |
| author_sort | Shabbir, Saira |
| collection | ePrints |
| description | Alloying of the zinc oxide (ZnO) with sulfur (S) chalcogen reveals vivid modifications of its electronic and optical properties driven by the dramatic restructuring of electronic structure. Here, we systematically executed mutual alloying of ZnO and ZnS in two different structural phases namely the wurtzite and sphalerite phases. Evolution in the physical properties of the designed ZnO1-xSx alloys for the compositions, x = 0, 0.25, 0.50, 0.75 and 1 has been comprehensively examined by using full-potential linearized augmented-plane-wave plus local orbital approach within density functional theory. It is observed that the replacement of the Oxygen by Sulfur atoms significantly affects the band-structure profiles of ZnO1-xSx alloys in both wurtzite and sphalerite geometries. Furthermore, by increasing the S contents in ZnO1-xSx alloys, the conduction band minimum is found to be moved in the upward direction resulting in enhancement of the bandgaps. The electronic bandgaps of ZnO1-xSx alloys were enhanced from 2.65 eV to 3.68 eV in wurtzite and from 2.50 eV to 3.60 eV in sphalerite phase. Similarly, the imaginary parts of the dielectric function of ZnO1-xSx move towards a high energy regime with an increase in S composition, which resulted in a blueshift in their absorption edges. Our results are found well-matching with available theoretical and experimental results. The variation in the energy bandgaps and optical properties makes the S-rich ZnO a promising candidate for ultraviolet photoelectronic devices. |
| first_indexed | 2024-03-05T21:01:47Z |
| format | Article |
| id | utm.eprints-94061 |
| institution | Universiti Teknologi Malaysia - ePrints |
| last_indexed | 2024-03-05T21:01:47Z |
| publishDate | 2021 |
| publisher | Elsevier Ltd |
| record_format | dspace |
| spelling | utm.eprints-940612022-02-28T13:31:33Z http://eprints.utm.my/94061/ First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-xSx (x=0, 0.25, 0.50, 0.75 &1) alloys Shabbir, Saira Shaari, A. Ul Haq, Bakhtiar Ahmed, R. Al Faify, S. Ahmed, M. Laref, A. QC Physics Alloying of the zinc oxide (ZnO) with sulfur (S) chalcogen reveals vivid modifications of its electronic and optical properties driven by the dramatic restructuring of electronic structure. Here, we systematically executed mutual alloying of ZnO and ZnS in two different structural phases namely the wurtzite and sphalerite phases. Evolution in the physical properties of the designed ZnO1-xSx alloys for the compositions, x = 0, 0.25, 0.50, 0.75 and 1 has been comprehensively examined by using full-potential linearized augmented-plane-wave plus local orbital approach within density functional theory. It is observed that the replacement of the Oxygen by Sulfur atoms significantly affects the band-structure profiles of ZnO1-xSx alloys in both wurtzite and sphalerite geometries. Furthermore, by increasing the S contents in ZnO1-xSx alloys, the conduction band minimum is found to be moved in the upward direction resulting in enhancement of the bandgaps. The electronic bandgaps of ZnO1-xSx alloys were enhanced from 2.65 eV to 3.68 eV in wurtzite and from 2.50 eV to 3.60 eV in sphalerite phase. Similarly, the imaginary parts of the dielectric function of ZnO1-xSx move towards a high energy regime with an increase in S composition, which resulted in a blueshift in their absorption edges. Our results are found well-matching with available theoretical and experimental results. The variation in the energy bandgaps and optical properties makes the S-rich ZnO a promising candidate for ultraviolet photoelectronic devices. Elsevier Ltd 2021-01 Article PeerReviewed Shabbir, Saira and Shaari, A. and Ul Haq, Bakhtiar and Ahmed, R. and Al Faify, S. and Ahmed, M. and Laref, A. (2021) First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-xSx (x=0, 0.25, 0.50, 0.75 &1) alloys. Materials Science in Semiconductor Processing, 121 . ISSN 1369-8001 http://dx.doi.org/10.1016/j.mssp.2020.105326 DOI:10.1016/j.mssp.2020.105326 |
| spellingShingle | QC Physics Shabbir, Saira Shaari, A. Ul Haq, Bakhtiar Ahmed, R. Al Faify, S. Ahmed, M. Laref, A. First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-xSx (x=0, 0.25, 0.50, 0.75 &1) alloys |
| title | First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-xSx (x=0, 0.25, 0.50, 0.75 &1) alloys |
| title_full | First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-xSx (x=0, 0.25, 0.50, 0.75 &1) alloys |
| title_fullStr | First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-xSx (x=0, 0.25, 0.50, 0.75 &1) alloys |
| title_full_unstemmed | First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-xSx (x=0, 0.25, 0.50, 0.75 &1) alloys |
| title_short | First-principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of ZnO1-xSx (x=0, 0.25, 0.50, 0.75 &1) alloys |
| title_sort | first principles investigations of electronic structures and optical spectra of wurtzite and sphalerite types of zno1 xsx x 0 0 25 0 50 0 75 1 alloys |
| topic | QC Physics |
| work_keys_str_mv | AT shabbirsaira firstprinciplesinvestigationsofelectronicstructuresandopticalspectraofwurtziteandsphaleritetypesofzno1xsxx00250500751alloys AT shaaria firstprinciplesinvestigationsofelectronicstructuresandopticalspectraofwurtziteandsphaleritetypesofzno1xsxx00250500751alloys AT ulhaqbakhtiar firstprinciplesinvestigationsofelectronicstructuresandopticalspectraofwurtziteandsphaleritetypesofzno1xsxx00250500751alloys AT ahmedr firstprinciplesinvestigationsofelectronicstructuresandopticalspectraofwurtziteandsphaleritetypesofzno1xsxx00250500751alloys AT alfaifys firstprinciplesinvestigationsofelectronicstructuresandopticalspectraofwurtziteandsphaleritetypesofzno1xsxx00250500751alloys AT ahmedm firstprinciplesinvestigationsofelectronicstructuresandopticalspectraofwurtziteandsphaleritetypesofzno1xsxx00250500751alloys AT larefa firstprinciplesinvestigationsofelectronicstructuresandopticalspectraofwurtziteandsphaleritetypesofzno1xsxx00250500751alloys |