Investigation of electronic structures and optical properties of beta-Si3N4 doped with IV A elements: A first-principles simulation

doi:10.1063/1.5021163

	Investigation of electronic structures and optical properties of beta-Si3N4 doped with IV A elements: A first-principles simulation
	Lu, Xuefeng 1,2; Gao, Xu 1; Ren, Junqiang 1; Li, Cuixia 1,2; Guo, Xin 1; Wei, Yupeng 1; La, Peiqing 1,2
刊名	AIP ADVANCES
	2018-04
卷号	8 期号:4
ISSN号	2158-3226
DOI	10.1063/1.5021163
英文摘要	Based on first-principles simulations with the generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE) functional, we studied the electronic structures and optical properties of hexagonal silicon nitride (beta-Si3N4) doped with IV A elements, C, Ge, Sn and Pb. It was found that the Ge-doped system is characterized by a more stable structure with a lower formation energy of 2.584 eV compared with those of the C-, Sn-and Pb-doped systems of 3.877 eV, 5.249 eV and 7.672 eV, respectively. The band gap (E-G) of the Pb-doped system was the lowest at 1.6 eV, displaying semiconducting characteristics. Additionally, there was a transition from a direct band gap to an indirect band gap in the C-doped system. Charge difference density analysis showed that the covalent property of the C-N bonds was enhanced by expansion of the electron-free region and the larger Mulliken population values of 0.71 and 0.86. Furthermore, lower absorption and reflectivity peaks at 11.30 eV were observed for the C-doped system, demonstrating its broader potential for application in photoelectric and microelectronic devices. (C) 2018 Author(s).
资助项目	National Natural Science Foundation of China[51662026][51402142][51561020] ; China Postdoctoral Science Foundation[2015M572615][2016T90959] ; Gansu Provincial Youth Science and Technology Fund Projects[1606RJZA157][1610RJZA005] ; Program for Hong Liu Young Teachers in Lanzhou University of Technology[Q201401] ; open fund of the State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals[SKLAB02015010][SKLAB02015011]
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000435454600030
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32708]
专题	材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
通讯作者	Lu, Xuefeng
作者单位	1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China 2.Lanzhou Univ Technol, Minist Educ, Key Lab Nonferrous Met Alloys & Proc, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Lu, Xuefeng,Gao, Xu,Ren, Junqiang,et al. Investigation of electronic structures and optical properties of beta-Si3N4 doped with IV A elements: A first-principles simulation[J]. AIP ADVANCES,2018,8(4).
APA	Lu, Xuefeng.,Gao, Xu.,Ren, Junqiang.,Li, Cuixia.,Guo, Xin.,...&La, Peiqing.(2018).Investigation of electronic structures and optical properties of beta-Si3N4 doped with IV A elements: A first-principles simulation.AIP ADVANCES,8(4).
MLA	Lu, Xuefeng,et al."Investigation of electronic structures and optical properties of beta-Si3N4 doped with IV A elements: A first-principles simulation".AIP ADVANCES 8.4(2018).