ELECTRONIC_STRUCTURE

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相关机构：湘潭大学中北大学中国科学技术大学中南大学更多>>
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Study of the Electronic Structure and Optical Properties of Rare Earth Luminescent Materials
《Journal of Materials Science and Chemical Engineering》2023年第10期8-18,共11页Chengxi Zhang 
Rare earth luminescent materials have attracted significant attention due to their wide-ranging applications in the field of optoelectronics. This study aims to delve into the electronic structure and optical properti...
关键词：Rare Earth Luminescent Materials Electronic Structure Optical Properties Luminescence Mechanism Prospects for Applications 
Effect of warpage on the electronic structure and optical properties of bilayer germanene
《Journal of Semiconductors》2022年第12期39-45,共7页Qihang Xiong Weifu Cen Xingtong Wu Cong Chen 
supported by the Science and Technology Foundation of Guizhou Province,China(Nos.1Y[2020]200,1Y[2020]205);the Youth Science and Technology Talents Growth Fund Program of the Ministry of Education Province,China(Nos.KY[2021]105,KY[2021]103).
The electronic structure and optical properties of bilayer germanene under different warpages are studied by the first-principles method of density functional theory.The effects of warpages on the electronic structure...
关键词：bilayer germanene warpages electronic structure optical properties FIRST-PRINCIPLES 
Computational exploration and screening of novel Janus MA2Z4 (M = Sc–Zn, Y–Ag, Hf–Au;A=Si, Ge;Z=N, P) monolayers and potential application as a photocatalyst
《Frontiers of physics》2022年第6期51-61,共11页Weibin Zhang Woochul Yang Yingkai Liu Zhiyong Liu Fuchun Zhang 
supported by the National Natural Science Foundation of China(No.52262042);the Starting Funds for High-level Talents from Yunnan Normal University.
By high-throughput calculations,13 thermally and environmentally stable Janus MA_(2)Z_(4) monolayers were screened from 104 types of candidates.The 13 stable monolayers have very high charge carrier concentrations(×1...
关键词：Janus MA2Z4 high-throughput identification charge carrier concentration electronic structure optical properties 
Electronic structure and optical properties of non-metallic modified graphene:a first-principles study被引量：1
《Communications in Theoretical Physics》2022年第3期70-76,共7页Jing-tao Huang Yong Liu Zhong-hong Lai Jin Hu Fei Zhou Jing-chuan Zhu 
supported by the China Postdoctoral Science Foundation(No.2019M651281)。
In this paper,the electronic structure and stability of the intrinsic,B-,N-,Si-,S-doped graphene are studied based on first-principles calculations of density functional theory.Firstly,the intrinsic,B-,N-,Si-,S-doped ...
关键词：GRAPHENE Non-metallic Electronic structure Optical properties Density functional theory 
First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films
《Chinese Physics B》2022年第1期434-444,共11页Xiao-Yan Liu Lei Wang Yi Tong 
the NUPTSF(Grant Nos.NY220078,NY217116,and NY220112);the Science Foundation of Jiangsu Province,China(Grant Nos.BK20211273 and BZ2021031);the Dual Innovative Doctor of Jiangsu Province,China(Grant No.JSSCBS20210522);the Institution of Jiangsu Province,China(Grant No.20KJB510014);the National and Local Joint Engineering Laboratory of RF and Micro-assembly(Grant No.KFJJ20200203);the Industry Program of Huzhou City(Grant No.2020GG03);the Distinguished Professor Grant of Jiangsu Province,China(Grant No.RK106STP18003);the Jiangsu Province Research Foundation,China(Grant Nos.NLXZYZZ219001 and SZDG2020009);the National Natural Science Foundation of China(Grant No.61964012);the Foundation of Jiangxi Science and Technology Department,China(Grant No.20202ACBL212001).
Most amorphous carbon(a-C)applications require films with ultra-thin thicknesses;however,the electronic structure and opto-electronic characteristics of such films remain unclear so far.To address this issue,we develo...
关键词：amorphous carbon DENSITY optical properties electronic structure density functional theory 
Effect of Zn doping on electronic structure and optical properties zincblende GaN(A DFT+U insight)被引量：1
《Communications in Theoretical Physics》2021年第3期139-147,共9页Muhammad Junaid Iqbal Khan Zarfishan Kanwal Masood Yousaf Hamid Ullah Javed Ahmad Abid Latif Yong-Han Shin Ata Ur Rahman Khalid 
The development of new materials,having exceptional properties in comparison to existing materials is highly required for bringing advancement in electronic and optoelectronic technologies.Keeping this fact,we investi...
关键词：density functional theory(DFT) OPTOELECTRONICS Ⅲ-Ⅴsemiconductors optical properties electronic properties structural properties 
First-principles calculation of Aun@(ZnS)(42)(n=6-16)hetero-nanostructure system被引量：1
《Rare Metals》2020年第10期1165-1173,共9页Han-Yue Zhao Qing Liu Xiao-Xu Wang Jin-Rong Huo Lu Li Ping Qian Yan-Jing Su 
financially supported by the National Key Research and Development Program of China(Nos.2016YFB0700500 and 2018YFB0704300)。
The structure stability and electronic and optical properties of a series of Au@ZnS core-shell nanocomposites with different sizes were investigated theoretically by first-principle calculation based on density functi...
关键词：Core-shell structure Density functional theory(DFT) Electronic structure Optical properties Redshift phenomenon 
Effects of Al component content on optoelectronic properties of Al_xGa_(1-x)N
《Chinese Physics B》2018年第10期495-500,共6页Yan-Jun Ji Jun-Ping Wang You-Wen Liu 
Project supported by the National Natural Science Foundation of China(Grant No.61171042)
Using density functional theory, the electronic structures, lattice constants, formation energies, and optical properties of AlxGa1-xN are determined with Al component content x in a range from 0 to 1. As x increases,...
关键词：GaN PHOTOCATHODE electronic structure optical properties 
Structural, optical, and thermal properties of MAX-phase Cr2AlB2
《Frontiers of physics》2018年第2期93-101,共9页Xiao-Hong Li Hong-Ling Cui Rui-Zhou Zhang 
This work was supported by the National Natural Science Foundation of China （Grant No. U1304111）, the Program for Science ＆ Technology Innovation Talents in Universi- ties of Henan Province （Grant No. 14HASTIT039）, and the Inno-vation Team of Henan University of Science and Technology （Grant No. 2015XTD001）.
First-principles calculations of the structural, optical, and thermal properties of Cr2AlB2 are performed using the pseudopotential plane-wave method within the generalized gradient approximation （GGA）. Calculation ...
关键词：electronic structure optical properties first-principles calculations Cr2AlB2 THERMALPROPERTIES 
Ab-initio calculations of structural,electronic,and optical properties of Zn_3(VO_4)_2
《Chinese Physics B》2018年第3期220-224,共5页Nisar Ahmed S Mukhtar Wei Gao Syed Zafar Ilyas 
The structural, electronic, and optical properties of Zn3（VO4）2 are investigated using full potential linearized aug- mented plane wave （FP-LAPW） method within the framework of density functional theory （DFT）. V...
关键词：density functional theory Zn3（V04）2 electronic structure optical properties 
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