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Electronic Structure of ZnO/CdX (X= S, Se, Te) Core/Shell Nanowires: DFT Study.
- Source :
-
AIP Conference Proceedings . 2019, Vol. 2174 Issue 1, p020229-1-020229-4. 4p. - Publication Year :
- 2019
-
Abstract
- A density functional theory (DFT) based computation was conducted to study the electronic band structure, electron density of states (DOS) and partial DOS of ZnO/CdX core/shell nanowires (NWs), where X= S, Se, Te. The band structures calculations show a direct band gap of approximately 1.555 eV, 1.167 eV and 0.833 eV for ZnO/CdS, ZnO/CdSe and ZnO/CdTe, respectively at Γ-point, using generalized gradient approximation (GGA). The TDOS and PDOS calculations predict that a sharp peak is obtained at -9 eV below the Fermi level, in the valence band (VB) due to the possible hybridization between Zn-s, O-p and X-p orbitals. Also, it was observed that the contributions to the total DOS at the conduction band (CB) are mainly dominated by Zn-s and Cd-s orbitals, hinting at possible strong hybridization between them. Also, the low band gaps of ZnO/CdSe and ZnO/CdTe NWs predict the opacity of these NWs at room temperatures while the relatively high band gap of ZnO/CdS NW could suggest their use in fabrication of high operating voltage devices. Our conjecture hint at the applications of these NWs in devices where selective absorbance is a desired characteristic. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0094243X
- Volume :
- 2174
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- AIP Conference Proceedings
- Publication Type :
- Conference
- Accession number :
- 140258886
- Full Text :
- https://doi.org/10.1063/1.5134380