The electronic properties of Bi2MO6 (M=Mo and W) were studied by using the first-principles calculations. It was attributed to its smaller electron effective mass that Bi2WO6 has higher photocatalytic activity than Bi2MoO6. The oxygen vacancy in Bi2MO6 serves as a trapping center of photogenerated electrons and thus was in favour of the photocatalytic efficiency. Nitrogen-doping induces localized structure distortion and thus improves the separation of photogenerated electron-hole pairs. Moreover, band gaps decrease obviously with doping concentration increasing, therefore the photoabsorption edges will give rise to a redshift in Bi2MO6.Effects of Oxygen Vacancy and N-Doping on the Electronic and Photocatalytic Properties of Bi2MO6 (M = Mo, W). K.Lai, W.Wei, Y.Zhu, M.Guo, Y.Dai, B.Huang: Journal of Solid State Chemistry, 2012, 187, 103–8