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Journal of Materials Science: Materials in Electronics
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22-06-2016

Influence of carbon and phosphorus doping on electronic properties of ZnO

Authors: Vidhika Sharma, Mohit Prasad, Sandesh Jadkar, Sourav Pal

Published in: Journal of Materials Science: Materials in Electronics | Issue 12/2016

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Abstract

ZnO is one of the most promising candidate for photoelectrochemical splitting of water for hydrogen production. To increase the efficiency of ZnO based photoelectrochemical cell, its band-gap and band edges should be tailored to match visible light spectra and water redox potential respectively. In this paper, First-principles density functional theory calculations have been performed to evaluate the effect of non-metal dopants on electronic properties of ZnO. The model structures of X-doped ZnO were constructed using 32-atom 2 × 2 × 2 supercell of wurtzite ZnO with one O atom replaced with X (carbon C, phosphorus P). With respect to the electronic band structure, C (2p), P (3p) states are located above the valence band maximum of ZnO and mixing of these states is feeble to produce significant band gap narrowing. Doping of these non-metals dopants helps in the creation of isolated states which enhances visible light absorption of ZnO. Our theoretical calculations are consistent with the experimental results of C (P) doped ZnO and fully explains its visible light activity on non-metal doping.
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Literature
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Metadata
Title
Influence of carbon and phosphorus doping on electronic properties of ZnO
Authors
Vidhika Sharma
Mohit Prasad
Sandesh Jadkar
Sourav Pal
Publication date
22-06-2016
Publisher
Springer US
Published in
Journal of Materials Science: Materials in Electronics / Issue 12/2016
Print ISSN: 0957-4522
Electronic ISSN: 1573-482X
DOI
https://doi.org/10.1007/s10854-016-5192-z

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