首页 | 官方网站   微博 | 高级检索  
     

SiP化合物结构和电子特性的第一性原理研究
引用本文:潘孟美,钟小丽,曾腾.SiP化合物结构和电子特性的第一性原理研究[J].原子与分子物理学报,2010,27(2):377-382.
作者姓名:潘孟美  钟小丽  曾腾
作者单位:海南师范大学物理与电子工程学院,海口,571158
基金项目:海南省教育厅科研项目 
摘    要:应用第一性原理方法研究了SiP化合物的结构和电子特性,并且将研究推广到其他第四族元素磷化物(IV-P).在研究的各种结构中,SiP单斜晶体结构是能量最低、最稳定的结构.SiP的体弹性模量比CN和CP化合物以及相对应的第三族元素氮化物和磷化物要小.SiP不同的结构间能发生相变,其单斜晶体结构(monoclinic)在压强为6.2 GPa, 15.0 GPa, 19.3 GPa, 20.0 GPa 和 10.3 GPa时分别转变成GeP型结构、Rhom.型结构、β-InS型结构、 CsCl型结构和NaCl型结构.能带计算结果显示SiP单斜晶体结构(monoclinic)和GaSe型结构是间接带隙分别为1.123 eV 和 0.123 eV的半导体,SiP其他结构则显示出金属特性.其他化学比为1:1的第四族元素磷化物(IV-P)具有相同的性质.

关 键 词:体弹性模量  电子特性  能带  第一性原理
修稿时间:2/2/2010 12:00:00 AM

First-principles calculations on structural and electronic properties of various structures of silicon phosphide
PAN Meng-Mei,ZHONG Xiao-Li,ZENG Teng.First-principles calculations on structural and electronic properties of various structures of silicon phosphide[J].Journal of Atomic and Molecular Physics,2010,27(2):377-382.
Authors:PAN Meng-Mei  ZHONG Xiao-Li  ZENG Teng
Abstract:The structural and electronic properties of various structures of silicon phosphide as well as other group IV phosphides with 1:1 stoichiometry have been investigated using first-principles calculations. The monoclinic structure of SiP was found to be most energetically favored. The bulk modulus of SiP is smaller compared with CN, CP and group III phosphides. Phase transition were found to be possible from the monoclinic phase of SiP to the GeP, Rhom., -InS, CsCl and NaCl phases under pressure of 6.2 GPa, 15.0 GPa, 19.3 GPa, 20.0 GPa and 10.3 GPa, respectively. The monoclinic structure and GaSe structure of SiP were found to show semiconducting behavior within GGA with indirect band gaps of 1.123 eV and 0.123 eV, respectively. Both the GaSe structure and monoclinic structure with fourfold coordination group IV atoms and threefold coordination phosphorous atoms were found to show semiconducting characteristics for group IV phosphides with 1:1 stoichiometry, while other structures show metallic behaviors.
Keywords:SiP
本文献已被 万方数据 等数据库收录!
点击此处可从《原子与分子物理学报》浏览原始摘要信息
点击此处可从《原子与分子物理学报》下载全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司    京ICP备09084417号-23

京公网安备 11010802026262号