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-0