01680nas a2200169   4500008004100000245007800041210006900119260000800188300001600196490000700212520111300219100002001332700001801352700002001370700001601390856010401406       2016                        eng d00aInfluence of carbon and phosphorus doping on electronic properties of ZnO0 aInfluence of carbon and phosphorus doping on electronic properti  cDEC  a12318-123220 v273 aZnO 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.1 aSharma, Vidhika1 aPrasad, Mohit1 aJadkar, Sandesh1 aPal, Sourav  uhttps://library.ncl.res.in/content/influence-carbon-and-phosphorus-doping-electronic-properties-zno