物理学报Issue(6)：311-318,8.DOI:10.7498/aps.64.067102
B，P掺杂β-Si3N4的电子结构和光学性质研究∗
Electronic structures and optical prop erties of b oron and phosphorus doped β-Si3N4
摘要
Abstract
The electronic structures and optical properties of boron/phosphorus mono- and co-doped β silicon nitride are studied by the first-principles plane-wave ultrasoft pseudopotential method with the generalized gradient approximation. The results are obtained as follows. The B-doped system has a better stability than the P-doped system, while the P-doped structure has a stronger ionicity. The mono-doping and co-doping can narrow the band gap ofβ silicon nitride while the co-doping introduces the deep impurity levels and strengthens the localized states. The mono-doping causes the imaginary part of dielectric function, the peaks of absorption spectra and energy loss spectra to red-shift, and their amplitudes to decrease, resulting in a significant difference from the intrinsic state. The co-doping induces the peak of imaginary part of the dielectric function to blue-shift, broadens the energy loss peak, greatly enhances the electronic transition in the high energy region, and controlling the ratio of the numbers of atoms (B and P) in co-doping can achieve a low charged defect concentration, implying its potential application in the field of microelectronics.关键词
β相氮化硅/掺杂/第一性原理/光电性质Key words
β-Si3N4/doping/first-principles/optical and electrical properties引用本文复制引用
程超群,李刚,张文栋,李朋伟,胡杰,桑胜波,邓霄..B，P掺杂β-Si3N4的电子结构和光学性质研究∗[J].物理学报,2015,(6):311-318,8.基金项目
国家自然科学基金(批准号:51205275,51205276,51205273)、国家高技术研究发展计划(批准号:2013AA041109)、山西省自然科学基金(批准号:2013021017-1)和山西省回国留学人员科研资助项目(批准号:2013-035)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant Nos.51205275,51205276,51205273), National High Technology Research and Development Program of China (Grant No.2013AA041109), the Natural Science Foundation of Shanxi Province, China (Grant No.2013021017-1), and the Shanxi Provincial Foundation for Returned Scholars (Main Program), China (Grant No.2013-035) （批准号:51205275,51205276,51205273）
