本发明公开了一种在铅基钙钛矿晶体中掺杂BF4基团的晶胞构造方法，该方法为：从开源晶体数据库Crystallography Open Database查找CsPbBr3的结构文件；Materials Studio软件打开得到的CsPbBr3的cif结构文件，将4c占位的Br原子替换为C原子，给C原子加满氢原子，获得H原子坐标；Materials Studio软件打开另外一个CsPbBr3的结构文件，将4c占位的Br原子替换为B原子；将上面获得的H原子坐标作为F原子的坐标添加4个F原子，最终在B原子附近形成一个BF4四面体；将得到的晶格结构通过第一性原理软件包VASP进行结构优化计算，获得键角键长合理的CsPbBr2BF4晶胞，解决了传统建模方法没有实验数据就无法进行掺杂建模的问题，方便快捷的应用在第一性原理方法探索铅基钙钛矿晶体掺入BF4基团后相关性质变化规律的研究中。
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