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Số người truy cập: 107,409,557

 B and Au doped ZnO and ZnO/Cu (111) bilayer films: A DFT investigation
Tác giả hoặc Nhóm tác giả: Ho Viet Thang, Do Vu Thuy Tram, Pham Le Minh Thong, Duong Tuan Quang, Pham Cam Nam
Nơi đăng: Vietnam Journal of Chemistry; Số: 60(3);Từ->đến trang: 323-332;Năm: 2022
Lĩnh vực: Tự nhiên; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
The structural and electronic properties of B and Au doped graphite‐like ZnO and ZnO/Cu(111) bilayer films have been investigated by using the DFT + U scheme including dispersion correction and compared to that of undoped materials. The differences in electronic properties of the B and Au doped ZnO and ZnO/Cu(111) films compared to undoped materials were probed by CO adsorption. The same oxidation state of B (+3) was observed for B doped ZnO and ZnO/Cu(111) bilayer films. However, an excess electron associated with B doping is delocalized over the conduction band of ZnO, while it transfers to underlying Cu support of ZnO/Cu(111). This is evidenced by a much large redshift of CO frequency on B doped ZnO versus the small redshift of CO frequency on B doped ZnO/Cu(111). At variance, the oxidation state of Au dopant was reduced from +2 (5d9) for Au doped ZnO to +1 (5d10) for Au …
ABSTRACT
The structural and electronic properties of B and Au doped graphite‐like ZnO and ZnO/Cu(111) bilayer films have been investigated by using the DFT + U scheme including dispersion correction and compared to that of undoped materials. The differences in electronic properties of the B and Au doped ZnO and ZnO/Cu(111) films compared to undoped materials were probed by CO adsorption. The same oxidation state of B (+3) was observed for B doped ZnO and ZnO/Cu(111) bilayer films. However, an excess electron associated with B doping is delocalized over the conduction band of ZnO, while it transfers to underlying Cu support of ZnO/Cu(111). This is evidenced by a much large redshift of CO frequency on B doped ZnO versus the small redshift of CO frequency on B doped ZnO/Cu(111). At variance, the oxidation state of Au dopant was reduced from +2 (5d9) for Au doped ZnO to +1 (5d10) for Au …
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