为了更好地理解磷掺杂金刚石薄膜的成键机理,和磷掺杂浓度对金刚石晶格完整性及电导率的影响,本文通过第一性原理的方法计算了不同磷掺杂浓度的金刚石晶格的电子结构和引进空位后的磷掺杂金刚石薄膜的态密度.计算的结果表明,一方面,磷原子只对它附近的几个原子内的成键有影响,电导率随着掺杂浓度的增加而增加.而另一方面,在总原子数为64的金刚石晶格中磷原子非最近邻位置增加一个空位后,我们发现不但可以改善磷掺杂金刚石薄膜的损伤,还可以有效地提高n型金刚石薄膜的电子电导率. In order to better understand the bonding mechanism of phosphorus-doped diamond films and the effect of phosphorus doping concentration on the lattice integrity and conductivity of diamond, diamond particles with different phosphorus doping concentrations were calculated by the first-principles method Lattice structure and the density of phosphorus-doped diamond films after the introduction of vacancies.The calculated results show that on the one hand, the phosphorus atoms have an influence on the bonding of several atoms near it, and the conductivity increases with the doping concentration On the other hand, we found that not only the damage of phosphorus-doped diamond films can be improved but also the number of phosphorus atoms can be effectively increased Electronic Conductivity of n-type Diamond Films.