@article {43419,
	title = {Influence of carbon and phosphorus doping on electronic properties of ZnO},
	journal = {Journal of Materials Science-Materials in Electronics},
	volume = {27},
	year = {2016},
	month = {DEC},
	pages = {12318-12322},
	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 x 2 x 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.},
	doi = {10.1007/s10854-016-5192-z},
	author = {Sharma, Vidhika and Prasad, Mohit and Jadkar, Sandesh and Pal, Sourav}
}
