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中国物理学会期刊

p型透明导电材料BaSnO3的第一性原理研究

CSTR: 32037.14.aps.60.107105

p-type transparent conductive BaSnO3: A first-principles calculations

CSTR: 32037.14.aps.60.107105
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  • 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.

     

    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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