کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8044507 | 1518920 | 2018 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Stability and band offsets of nonpolar (112¯0) ZnO on (001) LaAlO3
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سطوح، پوششها و فیلمها
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Stability and band offsets of nonpolar (112¯0) ZnO on (001) LaAlO3 Stability and band offsets of nonpolar (112¯0) ZnO on (001) LaAlO3](/preview/png/8044507.png)
چکیده انگلیسی
Wurtzite-perovskite heterostructures consisting of a wide bandgap semiconductor and a high dielectric constant oxide afford the possibility of novel optoelectronic applications. In the present paper, the structural and electronic properties of nonpolar ZnO (112¯0) on LaAlO3 (001) substrates are studied by first-principles calculations. We study the initial adsorption of Zn and oxygen atoms on stoichiometric LaAlO3 (001) surfaces, and find that Zn atoms are more strongly bound to the substrate than oxygen atoms. The surface phase diagrams indicate that Zn atoms may substitute La or Al atoms at the nonstoichiometric LaAlO3 (001) surface. The atomic charges, electronic density of states, and band alignment are systematically analyzed for the optimized ZnO/LaO heterojunction. The band gap is found to be nonzero, and the conduction band offset and the valence band offset are 0.36â¯eV and 2.61â¯eV, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vacuum - Volume 150, April 2018, Pages 29-34
Journal: Vacuum - Volume 150, April 2018, Pages 29-34
نویسندگان
Jianli Wang, Xinfeng Chen, Shuyin Wu, Dongmei Bai, Gang Tang, Junting Zhang, Catherine Stampfl,