First-Principles Calculations for Electronic Structures of Flourine-Doped ZnO

Qi Xin Wan; Lan Li Chen; Zhi Hua Xiong; Dong Mei Li

doi:10.4028/www.scientific.net/AMR.295-297.1319

Paper Titles

Fabrication and Luminescent Properties of Translucent Ce³⁺:Lu₂SiO₅ Ceramics by Spark Plasma Sintering
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Ab Initio Calculation of (001) TiAl₃/Al Interface
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Investigation of Very High Cycle Fatigue Behavior of TC17 Alloy
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Microstructures and Properties of Laser Cladding Composite Coating of Nano-Y₂O₃/Co-Based Alloys
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First-Principles Calculations for Electronic Structures of Flourine-Doped ZnO
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Influence of the Concentration of La High Doping on Conduction of ZnO
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A New Approach to Solving Reliability Optimization Design of Gear Box
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Materials and Fabrication Issues of Micro V-Groove for Optoelectronics Packaging
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Analysis of the Dry Mortar Produced with Iron Tailings
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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 295-297First-Principles Calculations for Electronic...

First-Principles Calculations for Electronic Structures of Flourine-Doped ZnO

Abstract:

The formation energy and electronic structures of Fluorine-doped ZnO have been calculated by the first principles. The calculated results show that F_i, which is easier to form under O-rich conditions, is helpful to achieve p-type ZnO. The main contribution of accept level are the hybridization between F(2p)，O (2p) and Zn(3d) states which are near the top of the valence band.