02356nas a2200265   4500008004100000022001400041245016800055210006900223260010600292300001400398490000700412520129400419653003001713653002001743653001701763653002301780653004101803100002001844700001701864700002401881700001601905700001601921700002201937856013101959       2014                        eng d  a0360-319900aPhotoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films: first-principle DFT computations supporting the systematic experimental endeavor0 aPhotoelectrochemical splitting of water with nanocrystalline Zn1  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcMAR  a3637-36480 v393 a<p>Photoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films was investigated. ZnO thin films with 1, 3, 5 and 7% at. Mn incorporation were synthesized by sol gel method and characterized by X-Ray Diffraction (XRD) analysis, Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), X-ray Photoelectron spectroscopy (XPS), High Resolution Transmission Electron Microscopy (HR-TEM) and UV-Vis spectroscopy. Mn incorporation coupled with variation in sintering temperature led to significant microstructural changes, which tentatively influenced the magnitude of optical absorption and charge carrier mobility, thereby impacting the performance of such systems towards photoelectrochemical splitting of water. Electronic structure computations based on first principle density functional theory (DFT) revealed electronic states of Mn being responsible for the marginally recorded red shift in bandgap energy. Photoelectrochemical measurements using thin films of 1% at. Mn:ZnO sintered at 600 degrees C yielded 3 times enhanced photocurrent at zero bias due to improved optical absorption. Plausible explanations for the effect have also been offered. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.</p>10aDensity functional theory10aHydrogen energy10aMn doped ZnO10aOptical properties10aPhotoelectrochemical water splitting1 aSharma, Vidhika1 aDixit, Mudit1 aSatsangi, Vibha, R.1 aDass, Sahab1 aPal, Sourav1 aShrivastav, Rohit  uhttps://library.ncl.res.in/content/photoelectrochemical-splitting-water-nanocrystalline-zn1-xmnxo-thin-films-first-principle-001680nas 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