Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method
Lu, Xuefeng1,2; Zhao, Tingting1; Lei, Qingfeng1; Yan, Xiaobin1,2; Ren, Junqiang1; La, Peiqing1,2
2019-12
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume170
AbstractElectronic structure and optical properties of Cr-, Al- and Cr-Al co-doped 3C-SiC systems are investigated by the first principles method. Al-, Cr- and Cr-Al co-doped systems present the characteristics of p-, n- and n-type semiconductor materials, respectively. Charge density difference results show that the covalency of bonding reduces after doping, which is verified by bond population values due to the fact that the values of single doped and Cr-Al co-doped systems are lower than that of un-doped 3C-SiC. The intrinsic 3C-SiC barely has microwave dielectric loss, however, it can be improved through Al or Cr doping, especially the effect of Al doping, indicating the enhanced ability of materials to absorb electromagnetic waves, which is helpful for SiC to be widely used in military and aerospace fields as absorbing materials. By analyzing the host peaks of the absorption coefficient and the loss function, it is found that there is a significant red shift after doping. SiC exhibits the "Transparent Type" characteristic based on the fact that it has a lower absorption coefficient and reflectance in the visible light region, which proves the foundation for optical property and opens a window for photoelectric devices.
Keyword3C-SiC First principles Co-doping Electronic structure Optical properties
DOI10.1016/j.commatsci.2019.109172
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[51662026][51561020] ; China Postdoctoral Science Foundation[2015M572615][2016T90959] ; Gansu Provincial Youth Science and Technology Fund Projects[1606RJZA157][1610RJZA005][1610RJZA014] ; Shenyang National Laboratory for Materials Science[18LHPY001] ; State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals[18LHPY001]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000498062100036
PublisherELSEVIER
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/64224
Collection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
Corresponding AuthorLu, Xuefeng
Affiliation1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China
2.Lanzhou Univ Technol, Key Lab Nonferrous Met Alloys & Proc, Minist Educ, Lanzhou 730050, Gansu, Peoples R China
First Author AffilicationState Key Laboratory Of Gansu Advanced Non-Ferrous Metal Materials;  Lanzhou University of Technology
Corresponding Author AffilicationState Key Laboratory Of Gansu Advanced Non-Ferrous Metal Materials;  Lanzhou University of Technology
First Signature AffilicationState Key Laboratory Of Gansu Advanced Non-Ferrous Metal Materials
Recommended Citation
GB/T 7714
Lu, Xuefeng,Zhao, Tingting,Lei, Qingfeng,et al. Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,170.
APA Lu, Xuefeng,Zhao, Tingting,Lei, Qingfeng,Yan, Xiaobin,Ren, Junqiang,&La, Peiqing.(2019).Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method.COMPUTATIONAL MATERIALS SCIENCE,170.
MLA Lu, Xuefeng,et al."Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method".COMPUTATIONAL MATERIALS SCIENCE 170(2019).
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