کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1332749 979052 2008 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic structures and optical properties of wurtzite type LiBSe2 (B=Al, Ga, In): A first-principles study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Electronic structures and optical properties of wurtzite type LiBSe2 (B=Al, Ga, In): A first-principles study
چکیده انگلیسی

The electronic structures of three wurtzite type isostructural compounds LiBSe2 (B=Al, Ga, In) are studied by the density functional theory (DFT). The results reveal that the presence of Li cations has direct influence on neither the band gaps (Eg) nor the bonding levels, but plays an important role in the stabilization of the structures. The band structures and densities of states (DOS) are analyzed in detail, and the band gaps of LiBSe2 adhere to the following trend Eg(LiAlSe2)>Eg(LiGaSe2)>Eg(LiInSe2), which is in agreement with the decrease of the bond energy of the corresponding Se 4p–B s antibonding orbitals. The role of the active s electrons of B element on the band gaps is also discussed. Finally, the optical properties are predicted, and the results would be a guide to understand the experiments.

The electronic structures and optical properties of wurtzite type LiBSe2 (B=Al, Ga, In) have been studied by the DFT calculations. And the correlation of the electronegative of B element and the band gap decrease-trend are discussed. The comparison between different calculation methods and the experimental results is presented.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Solid State Chemistry - Volume 181, Issue 9, September 2008, Pages 2462–2468
نویسندگان
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