The Influence of Alkaline Earth Elements on Electronic Properties ofα-Si3N4 via DFT Calculation  

作　　者：ZHANG Jianwen HUANG Zhifeng YIN Ziqian LI Meijuan CHEN Fei SHEN Qiang 张剑文;HUANG Zhifeng;YIN Ziqian;LI Meijuan;CHEN Fei;沈强(State Key Laboratory of Advanced Technology for Materials Synthesis and Processing,Wuhan University of Technology,Wuhan,430070,China;School of Chemistry,Chemical Engineering and Life Sciences,Wuhan University of Technology,Wuhan,430070,China)

机构地区：[1]State Key Laboratory of Advanced Technology for Materials Synthesis and Processing,Wuhan University of Technology,Wuhan,430070,China [2]School of Chemistry,Chemical Engineering and Life Sciences,Wuhan University of Technology,Wuhan,430070,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2020年第5期863-871,共9页武汉理工大学学报（材料科学英文版）

基　　金：Funded by National Key Research and Development Program of China(No.2017YFB0310400);the National Natural Science Foundation of China(Nos.51872217,51932006,51972246 and 51521001);Fundamental Research Funds for the Central Universities in China;State Key Laboratory of Advanced Electromagnetic Engineering and Technology(Huazhong University of Science and Technology),the Joint Fund(No.6141A02022255);the Major Program of the Specialized Technological Innovation of HuBei Province,China(No.2019AFA176);the“111”Project(No.B13035)。

摘　　要：We used density functional theory(DFT)calculations to study the influence of alkali earth metal element(AE)doping on the crystal structure and electronic band structure ofα-Si3N4.The diversity of atomic radii of alkaline earth metal elements results in structural expansion when they were doped into theα-Si3N4 lattice.Formation energies of the doped structures indicate that dopants prefer to occupy the interstitial site under the nitrogen-deficient environment,while substitute Si under the nitrogen-rich environment,which provides a guide to synthesizingα-Si3N4 with different doping types by controlling nitrogen conditions.For electronic structures,energy levels of the dopants appear in the bottom of the conduction band or the top of the valence band or the forbidden band,which reduces the bandgap ofα-Si3N4.

关 键 词：FIRST-PRINCIPLES density functional theory calculations alkaline earth elements dopedα-Si3N4 photoluminescence material crystal structure electronic structure 

分 类 号：TB34[一般工业技术—材料科学与工程]