Structure · dataset · 2018
Improved Electronic Structure and Optical Performance of Bi2Te3-xSex From First-principle Calculations Within TB-mBJ Exchange Potential
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Using the first-principle calculations of density functional theory within the (FP-LAPW) method, we have investigated the structural, electronic and optical properties of Bi2Te3-xSex alloys with compositions x = 0, 1, 2 and 3 of Se.
Description
The generalized gradient approximation functional of Wu and Cohen (GGA-PBE) is used to calculate ground state structural parameters of Bi2Te3-xSex , which are in good agreement with theoretical and experimental data.
The electronic band structures and optical constants have been improved with Tran-Blaha modified Becker-Johnson (TB-mBJ) parameterization scheme. Also, we have analyzed in detail the performance of dielectric function, refractive index, reflectivity and optical conductivity of these alloys. Our results show that Bi2Te3-xSex alloys are promising candidates for optoelectronic applications especially in the Infrared and visible fields.
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Bi2Te3-xSex materials have a direct band gap and can be tuned from 0.1706 eV to 0.7819 eV by varying In composition so emission was tunable from 1.58 to 7.26 micrometers (infrared field), in addition for their direct band gap and in view of their attractive optical properties such conductivity, absorption and reflectivity these materials is considered as promising materials for optoelectronic applications.
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- Repository landing page scielo.figshare.com/articles/Improved_Electronic_Structure_and_Optical_Performance… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.6272732.v1 ↗
DOI / persistent id · from DataCite
Documentation and papers
- Creative Commons Attribution 4.0 International creativecommons.org/licenses/by/4.0/legalcode ↗
license · from DataCite
- IsSupplementTo 10.1590/1980-5373-mr-2017-0553 doi.org/10.1590/1980-5373-mr-2017-0553 ↗
publication · from DataCite
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.6272732.v1 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.6272732.v1 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Chemical engineering · Materials engineering
- Inferred from text
- Density functional theory 75%
Related
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.6272732.v1 | 15 d ago | JSON v1 |
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|---|---|---|---|
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| concepts[field].fos:chemical-engineering | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:materials-engineering | source · DataCite | connector:datacite@1.0.0 | |
| concepts[method].local:method:dft | enrichment · DataCite | keyword-concept-rules@1.0.0 | title+description (75%) |
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| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |