Bandgap control and optical properties of beta-Si3N4 by single- and co-doping from a first-principles simulation

doi:10.1142/S0217979218501783

	Bandgap control and optical properties of beta-Si3N4 by single- and co-doping from 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	INTERNATIONAL JOURNAL OF MODERN PHYSICS B
	2018-06-10
卷号	32 期号:14
关键词	First-principles bandgap tailoring absorption spectra dielectric constant hexagonal silicon nitride
ISSN号	0217-9792
DOI	10.1142/S0217979218501783
英文摘要	Bandgap tailoring of beta-Si3N4 is performed by single and co-doping by using density functional theory (DFT) of PBE functional and plane-wave pseudopotential method. The results reveal that a direct bandgap transfers into an indirect one when single-doped with As element. Also, a considerate decrease of bandgap to 0.221 eV and 0.315 eV is present for Al-P and As-P co-doped systems, respectively, exhibiting a representative semiconductor property that is characteristic for a narrower bandgap. Compared with other doped systems, Al-doped system with formation energy of 2.67 eV is present for a more stable structure. From charge density difference (CDD) maps, it is found that the blue area between co-doped atoms increases, illustrating an enhancement of covalent property for Al-P and Al-As bonds. Moreover, a slightly obvious "Blue shift" phenomenon can be obtained in Al, Al-P and Al-As doped systems, indicating an enhanced capacity of responses to light, which contributes to the insight for broader applications with regard to photoelectric devices.
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] ; State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals[SKLAB02015010][SKLAB02015011]
WOS研究方向	Physics
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000434346700014
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32602]
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, Gansu, Peoples R China 2.Lanzhou Univ Technol, Minist Educ, Key Lab Nonferrous Met Alloys & Proc, Lanzhou 730050, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Lu, Xuefeng,Gao, Xu,Ren, Junqiang,et al. Bandgap control and optical properties of beta-Si3N4 by single- and co-doping from a first-principles simulation[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B,2018,32(14).
APA	Lu, Xuefeng.,Gao, Xu.,Ren, Junqiang.,Li, Cuixia.,Guo, Xin.,...&La, Peiqing.(2018).Bandgap control and optical properties of beta-Si3N4 by single- and co-doping from a first-principles simulation.INTERNATIONAL JOURNAL OF MODERN PHYSICS B,32(14).
MLA	Lu, Xuefeng,et al."Bandgap control and optical properties of beta-Si3N4 by single- and co-doping from a first-principles simulation".INTERNATIONAL JOURNAL OF MODERN PHYSICS B 32.14(2018).