Cd-dopinqli ZnO-nun struktur və elektron xassələrinin birinci prinsiplər əsasinda təhlili
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Abstract
ZnO əsaslı supercell modellərində Cd atomlarının Zn atomlarını əvəz etməsinin struktur və elektron xassələrə təsiri birinci prinsiplərə əsaslanan sıxlıq funksional nəzəriyyəsi (DFT) ilə araşdırılmışdır. Hesablamalar Cd əvəzlənməsinin lokal kristal deformasiyalarına səbəb olduğunu və elektron zolaq quruluşunu dəyişdirdiyini göstərir. Zolaq kənarları yaxınlığında Cd-yə aid elektron hallarının yaranması qadağan olunmuş zolağın eninin daralması ilə əlaqələndirilir.
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References
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