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氧分子对钙钛矿的影响在实验中已被广泛研究，但是理论上的机理研究仍比较欠缺。本文尝试通过第一性原理的计算揭示氧分子和钙钛矿作用的微观机理。研究结果表明氧分子是通过范德华力吸附在钙钛矿的表面，这种吸附会使钙钛矿表面产生少量诱导正电荷(相应地，氧分子上产生诱导负电荷)。
氧气吸附对钙钛矿性质影响的理论研究
【摘 要】
：
氧分子对钙钛矿的影响在实验中已被广泛研究，但是理论上的机理研究仍比较欠缺。本文尝试通过第一性原理的计算揭示氧分子和钙钛矿作用的微观机理。研究结果表明氧分子是通过范德华力吸附在钙钛矿的表面，这种吸附会使钙钛矿表面产生少量诱导正电荷(相应地，氧分子上产生诱导负电荷)。
【机 构】
：
北京理工大学,化学与化工学院,北京市,100081
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年10期
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