Photoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films: First-principle DFT computations supporting the systematic experimental endeavor

被引：20

作者：

Sharma, Vidhika ^{[1
,3
]}

Dixit, Mudit ^{[3
]}

Satsangi, Vibha R. ^{[2
]}

Dass, Sahab ^{[1
]}

Pal, Sourav ^{[3
]}

Shrivastav, Rohit ^{[1
]}

机构：

[1] Dayalbagh, Dayalbagh Educ Inst, Dept Chem, Agra 282005, Uttar Pradesh, India

[2] Dayalbagh, Dayalbagh Educ Inst, Dept Phys & Comp Sci, Agra 282005, Uttar Pradesh, India

[3] CSIR, Natl Chem Lab, Phys & Mat Chem Div, Elect Struct Theory Grp, Pune 411008, Maharashtra, India

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2014年 / 39卷 / 08期

关键词：

Mn doped ZnO; Optical properties; Density functional theory; Photoelectrochemical water splitting; Hydrogen energy; OPTICAL-PROPERTIES; BAND-GAP; ZNO; MN; MICROSTRUCTURES; CONVERSION;

D O I：

10.1016/j.ijhydene.2013.12.150

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：3637 / 3648

页数：12

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