Electronic structures of phosphorus-doped diamond films and impacts of their vacancies

作     者：WANG GangWen SHAO QingYi 

作者机构：Laboratory of Quantum Information TechnologySchool of Physics and Telecommunication EngineeringSouth China Normal UniversityGuangzhou 510006China Department of PhysicsZhangzhou Normal UniversityZhangzhou 363000China 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学:物理学、力学、天文学(英文版))

年 卷 期：2010年第53卷第7期

页      面：1248-1254页

核心收录：

学科分类：08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supported by the Natural Science Foundation of Fujian Province of China (Grant No. A0220001) 

主　　题：phosphorus-doped impurity level vacancy diamond lattice 

摘      要：In order to better understand the bonding mechanisms of the phosphorus-doped diamond films and the influences of the phosphorus-doped concentration on the diamond lattice integrity and conductivity,we calculate the electronic structures of the phosphorus-doped diamond with different phosphorus concentrations and the density of states in the phosphorus--doped diamond films with a vacant lattice site by the first principle *** calculation results show the phosphorus atom only affects the bonds of a few atoms in its vicinity,and the conductivity increases as the doped concentration *** in the diamond lattice with a total number of 64 atoms and introducing a vacancy into the non-nearest neighbor lattice site of a phosphorus atom,we have found that both the injuries of the phosphorus-doped diamond films and the N-type electron conductivity of diamond films could be improved.