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N掺杂Cu2O薄膜的光学性质及第一性原理分析
引用本文:濮春英,李洪婧,唐鑫,张庆瑜.N掺杂Cu2O薄膜的光学性质及第一性原理分析[J].物理学报,2012,61(4):47104-047104.
作者姓名:濮春英  李洪婧  唐鑫  张庆瑜
作者单位:1. 大连理工大学三束材料改性教育部重点实验室,大连,160024
2. 广西桂林理工大学材料科学与工程学院,桂林,541004
基金项目:国家自然科学基金(批准号: 10904021)和国家重点基础研究发展计划(批准号: 2007CB616902)资助的课题.
摘    要:采用射频磁控溅射技术, 在不同温度下制备了N掺杂Cu2O薄膜.透射光谱分析发现, N掺杂导致Cu2O成为允许的带隙直接跃迁半导体, 并使Cu2O的光学禁带宽度增加.不同温度下沉积的薄膜光学禁带宽度Eg=2.52± 0.03 eV.第一性原理计算表明, N掺杂导致Cu2O的禁带宽度增加了约25%, 主要与价带顶下移和导带底上移有关, 与实验报道基本符合.N的2p电子态分布不同于O原子, 在价带顶附近具有较大的态密度是N掺杂Cu2O变成允许的带隙直接跃迁半导体的根本原因.

关 键 词:Cu2O:N  禁带宽度  电子态密度
收稿时间:2011-04-14

Optical properties of N-doped Cu2O films and relevant analysis with first-principles calculations
Pu Chun-Ying,Li Hong-Jing,Tang Xin and Zhang Qing-Yu.Optical properties of N-doped Cu2O films and relevant analysis with first-principles calculations[J].Acta Physica Sinica,2012,61(4):47104-047104.
Authors:Pu Chun-Ying  Li Hong-Jing  Tang Xin and Zhang Qing-Yu
Institution:Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, School of Physics and Opto-electronic Technology, Dalian University of Technology, Dalian 116024, China;Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, School of Physics and Opto-electronic Technology, Dalian University of Technology, Dalian 116024, China;College of Materials Science and Engineering, Guilin University of Technology, Guilin 541004, China;Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, School of Physics and Opto-electronic Technology, Dalian University of Technology, Dalian 116024, China
Abstract:N-doped Cu2O films are deposited at different temperatures by sputtering a CuO target in the mixture of Ar and N2. By the analysis of transmission spectra, it is found that the N-doped Cu2O films are changed into a direct allowed band-gap semiconductor and the optical band gap energy is enlarged to 2.52±0.03 eV for the films deposited at different temperatures. The first-principles calculations indicate that the energy band gap increase by 25%, which is in good agreement with the experimental result. The change from a direct forbidden band-gap transition to a direct allowed band-gap transition can be attributed to the occupation of 2p electrons of N at the top of valence band in the N-doped Cu2O film.
Keywords:Cu2O:N  band gap  density of states
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