Influence of carbon and phosphorus doping on electronic properties of ZnO |
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Authors: | Vidhika Sharma Mohit Prasad Sandesh Jadkar Sourav Pal |
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Affiliation: | 1.Electronic Structure Theory Group, Physical and Material Chemistry Division,CSIR-National Chemical Laboratory,Pune,India;2.Department of Physics,SKN-Sinhgad Institute of Technology and Science,Lonavala, Kusgaon,India;3.Department of Physics,Savitribai Phule Pune University,Pune,India;4.Department of Chemistry,Indian Institute of Technology Bombay,Powai, Mumbai,India |
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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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