کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10726846 | 1037234 | 2014 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structures and optical properties of rutile TiO2 with different point defects from DFTÂ +Â U calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Electronic structures and optical properties of rutile TiO2 with different point defects from DFTÂ +Â U calculations Electronic structures and optical properties of rutile TiO2 with different point defects from DFTÂ +Â U calculations](/preview/png/10726846.png)
چکیده انگلیسی
The electronic states and formation energies of four types of lattice point defects in rutile TiO2 are studied using the first-principles calculations. The existence of oxygen vacancy leads to a deep donor defect level in the forbidden band, while the Ti interstitial forms two local states. It is predicted that oxygen vacancy prefers to combine with Ti-interstitial to form VO-Tii dimer by a partial 3d electron transfer from the Tii to its neighboring VO. The charge distribution between a Ti interstitial and its neighboring Ti ions partially shields the Coulomb interactions. Lastly, optical properties of these defective lattices are discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 378, Issue 36, 18 July 2014, Pages 2719-2724
Journal: Physics Letters A - Volume 378, Issue 36, 18 July 2014, Pages 2719-2724
نویسندگان
H.X. Zhu, P.X. Zhou, X. Li, J.-M. Liu,