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Density-functional theory study of the effects of atomic impurity on the band edges of monoclinic WO_3

机译：原子杂质对单斜晶WO_3能带边缘影响的密度泛函理论研究

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The effects of impurities in room-temperature monoclinic WO_3 were studied by using the local density approximation to density-functional theory. Our main focus is on nitrogen impurity in WO_3, where both substitutional and interstitial cases were considered. We have also considered transition-metal atom impurities and some codoping approaches in WO_3. We find that, in general, band gap reduction was a common result due to the formation of impurity bands in the band gap. Also, the changes of band-edge positions, valence-band maxima and conduction-band minima, were found to depend on the electronic properties of the foreign atom and their concentration. Our results therefore provide guidance for making WO_3 a suitable candidate for photoelectrodes for hydrogen generation by water splitting.
机译：利用局部密度函数理论，研究了杂质在室温单斜晶WO_3中的作用。我们主要关注WO_3中的氮杂质，其中考虑了替代和间隙情况。我们还在WO_3中考虑了过渡金属原子杂质和一些共掺杂方法。我们发现，通常，由于在带隙中形成了杂质带，所以带隙减小是一个普遍的结果。另外，发现带边缘位置，价带最大值和导带最小值的变化取决于外来原子的电子性质及其浓度。因此，我们的结果为使WO_3成为通过水分解产生氢的光电极的合适候选者提供了指导。

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