کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7837248 1504168 2018 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3
چکیده انگلیسی
The geometric structures, band structures, density of states and optical absorption spectra are studied for cubic and orthorhombic KNbO3 (C- and O-KNO) crystals by using first-principles calculations. Based on the above calculation results, the mechanisms of photocatalytic properties for both crystals are further theoretically investigated to deepen the understandings of their photocatalytic activity from the electronic level. Calculations for the effective masses of electron and hole are carried out to make comparison in photocatalytic performance between cubic and orthorhombic phases. Optical absorption in cubic phase is found to be stronger than that in orthorhombic phase. C-KNO has smaller electron effective mass, higher mobility of photogenerated electrons, lower electron-hole recombination rate and better light absorption capacity than O-KNO. So, the photocatalytic activity of cubic phase can be higher than orthorhombic one. The present work may be beneficial to explore the series of perovskite photocatalysts.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 504, 26 March 2018, Pages 66-71
نویسندگان
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