| p型透明导电材料BaSnO3的第一性原理研究 |
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| 引用本文： | 谭兴毅,陈长乐,金克新.p型透明导电材料BaSnO3的第一性原理研究[J].物理学报,2011,60(10):107105-107105. |
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| 作者姓名： | 谭兴毅 陈长乐 金克新 |
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| 作者单位： | 西北工业大学凝聚态结构与性质陕西省重点实验室,西安 710129 |
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| 基金项目： | 国家自然科学基金(批准号:61078057,50702046)、西北工业大学基础研究基金(批准号: NPU-FFR-JC200821,JC201048)和西北工业大学"翱翔之星"项目资助的课题. |
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| 摘 要： | 基于密度泛函理论,从头计算了N以及N和Sb共掺BaSnO3的电子结构和光学性质.结果表明N单掺BaSnO3与N和Sb共掺BaSnO3均为p型透明导电材料,在可见光区透过率均在80%以上,且N和Sb共掺具有更高的电导率.计算结果为实验上制备p型钙钛矿结构透明导电材料提供了强有力的理论指导.
关键词：
p型透明导电材料
电子结构
光学性质
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| 关 键 词： | p型透明导电材料 电子结构 光学性质 |
| 收稿时间： | 2010-12-24 |
p-type transparent conductive BaSnO3: A first-principles calculations |
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| Tan Xing-Yi,Chen Chang-Le and Jin Ke-Xin.p-type transparent conductive BaSnO3: A first-principles calculations[J].Acta Physica Sinica,2011,60(10):107105-107105. |
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| Authors: | Tan Xing-Yi Chen Chang-Le and Jin Ke-Xin |
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| Institution: | Shannxi Key Laboratory of Condensed Matter Structures and Properties, School of Science, Northwestern Polytechnical University,Xi'an 710129, China;Shannxi Key Laboratory of Condensed Matter Structures and Properties, School of Science, Northwestern Polytechnical University,Xi'an 710129, China;Shannxi Key Laboratory of Condensed Matter Structures and Properties, School of Science, Northwestern Polytechnical University,Xi'an 710129, China |
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| Abstract: | Based on density functional theory calculations,the electronic properties of N-doped BaSnO3 and N and Sb codoping are investigated.It is found that codoping with N acceptors and Nb donors in a ratio of 2:1 is suitable for the fabrication of low-resistivity p-type BaSnO3.Our results indicate that codoping with N acceptors and Nb donors is a prospective candidate as a p-type transparent conductive material. |
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| Keywords: | p-type transparent conductive material electronic structures optical properties |
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