云南高校图书馆联盟文献共享服务平台- FIRST-PRINCIPLES

FIRST-PRINCIPLES: 作品数：568被引量：675H指数：10; 导出分析报告; 相关领域：理学更多>>; 相关作者：赵宇宏韩培德张莉李平邓胜华更多>>; 相关机构：中国科学技术大学中北大学太原理工大学苏州大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家教育部博士点基金更多>>

Anisotropic etching mechanisms of 4H-SiC:Experimental and first-principles insights: 《Journal of Semiconductors》2024年第1期42-47,共6页Guang Yang Lingbo Xu Can Cui Xiaodong Pi Deren Yang Rong Wang; This work is supported by the Natural Science Foundation of China(Grant Nos.62274143&62204216);Joint Funds of the Zhejiang Provincial Natural Science Foundation of China(Grant Nos.LHZSD24E020001);the“Pioneer”and“Leading Goose”R&D Program of Zhejiang(Grant Nos.2022C0102&2023C01010);Partial support was provided by the Leading Innovative and Entrepreneur Team Introduction Program of Hangzhou(Grant No.TD2022012);Fundamental Research Funds for the Central Universities(Grant No.226-2022-00200);the Natural Science Foundation of China for Innovative Research Groups(Grant No.61721005);the Open Fund of Zhejiang Provincial Key Laboratory of Wide Bandgap Semiconductors,Hangzhou Global Scientific and Technological Innovation Center,Zhejiang University.; Molten-alkali etching has been widely used to reveal dislocations in 4H silicon carbide(4H-SiC),which has promoted the identification and statistics of dislocation density in 4H-SiC single crystals.However,the etching...; 关键词：PRINCIPLES ALKALI ETCHING

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

Defect levels in d-electron containing systems:Comparative study of CdTe using LDA and LDA+U: 《Journal of Semiconductors》2020年第10期70-74,共5页Yuan Yin Yu Wang Guangde Chen Yelong Wu; the financial support of the National Nature Science Foundation of China(No.51902005);Young Talent Fund of University Association for Science and Technology in Shaanxi Province of China(No.20180507)。; The defect properties in d-electron containing materials will be strongly influenced by the non-negligible on-site Coulomb interactions.However,this has been omitted in the current widely adopted standard first-princi...; 关键词：DEFECTS LDA LDA+U formation energy transition energy FIRST-PRINCIPLES

Comprehensive first-principles studies on phase stability of copper-based halide perovskite derivatives A_lCu_mX_n(A = Rb and Cs;X = Cl, Br, and I)被引量：1: 《Journal of Semiconductors》2020年第5期60-70,共11页Zhongti Sun Xiwen Chen Wanjian Yin; funding support from National Natural Science Foundation of China(grant No.11674237 and 51602211);National Key Research and Development Program of China(grant No.2016YFB0700700);Natural Science Foundation of Jiangsu Province of China(grant No.BK20160299);the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD);China Post-doctoral Foundation(grant No.7131705619).; Recently,inorganic copper-based halide perovskites and their derivatives(CHPs)with chemical formulas AlCumXn(A=Rb and Cs;X=Cl,Br and I;l,m,and n are integers.),have received increasing attention in the photoluminescen...; 关键词：FIRST-PRINCIPLES calculations COPPER-BASED HALIDE perovskite stability phase DIAGRAM

First-principles exploration of defect-pairs in GaN被引量：1: 《Journal of Semiconductors》2020年第3期23-31,共9页He Li Menglin Huang Shiyou Chen; supported by the Science Challenge Project (TZ2018004);National Natural Science Foundation of China (NSFC) under grant Nos. 61722402 and 91833302;National Key Research and Development Program of China (2016YFB0700700);Shanghai Academic/Technology Research Leader (19XD1421300);Fok Ying Tung Education Foundation (161060);the Fundamental Research Funds for the Central Universities; Using first-principles calculations,we explored all the 21 defect-pairs in GaN and considered 6 configurations with different defect-defect distances for each defect-pair.15 defect-pairs with short defect–defect dist...; 关键词：GAN first-principles calculations radiation damage defect-pairs point defects

Bilayer tellurene-metal interfaces: 《Journal of Semiconductors》2019年第6期48-57,共10页Hua Pang Jiahuan Yan Jie Yang Shiqi Liu Yuanyuan Pan Xiuying Zhang Bowen Shi Hao Tang Jinbo Yang Qihang Liu Lianqiang Xu Yangyang Wang Jing Lv; supported by the National Natural Science Foundation of China(Nos.11674005,11664026,11704406);the National Materials Genome Project of China(No2016YFB0700600);the Key Research and Development Program of Ningxia(No.2018BEE03023);the Natural Science Foundation of Ningxia(No.2018AAC03236);the Higher Schoo Scientific Research Project of Ningxia Department of Education(No.NGY2018-130);the Key Scientific Research Project of Ningxia Normal University(No.NXSFZDA1807);the Youth Talent Support Program of Ningxia,China(2016); Tellurene, an emerging two-dimensional chain-like semiconductor, stands out for its high switch ratio, carrier mobility and excellent stability in air. Directly contacting the 2D semiconductor materials with metal ele...; 关键词：BILAYER tellurene SCHOTTKY BARRIER QUANTUM transport simulation FIRST-PRINCIPLES CALCULATION

Comparative research on the influence of varied Al component on the active layer of AlGaN photocathode: 《Journal of Semiconductors》2017年第6期38-43,共6页Minyou He Liang Chen Lingai Su Lin Yin Yunsheng Qian; supported by the National Natural Science Foundation of China(Nos.61308089,6144005);the Public Technology Applied Research Project of Zhejiang Province(No.2013C31068); To theoretically research the influence of a varied Al component on the active layer of AlGaN photocathodes,the first principle based on density functional theory is used to calculate the formation energy and band str...; 关键词：FIRST-PRINCIPLES electronic structure absorption coefficient spectral response quantum efficiency fitting parameter

First-principles study on the synergistic effects of codoped anatase TiO_2 photocatalysts codoped with N/Vor C/Cr被引量：1: 《Journal of Semiconductors》2014年第10期5-11,共7页许文慧马新国吴桐贺之琦王辉虎黄楚云; Project supported by the National Natural Science Foundation of China(Nos.51102150,51202064);the National Post-Doctoral Science Foundation of China(No.201104085);the Chutian Scholar Program(No.GCRC13014); An effective compensated codoping approach is described to modify the photoelectrochemical prop- erties of anatase TiO2 by doping with nonmetals （N or C） and transition metals （V or Cr） impurities. Here, com- pens...; 关键词：FIRST-PRINCIPLES photocatalysis TiO2 CODOPING

First-principle study on the electronic and optical properties of the anatase TiO_2 (101) surface被引量：3: 《Journal of Semiconductors》2013年第7期37-41,共5页杨英冯庆王渭华王寅; Project supported by the National Natural Science Foundation of China(Nos.61106129,61274128); The TiO_2（101） surface was studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory,with emphasis on the structure,surface energy,band structure,density of states, and cha...; 关键词：ANATASE TiO2 （101） surface FIRST-PRINCIPLES density functional theory electronic structure

First-principles calculation on the concentration of intrinsic defects in 4H-SiC被引量：1: 《Journal of Semiconductors》2013年第1期16-19,共4页程萍张玉明张义门; Project supported by the National Natural Science Foundation of China (No.61006060);the Scientific Research Foundation of the Ningbo Dahongying University (No.GY112111);the Scientific Research of Education Bureau of Zhejiang Province (No.Y201122504); Based on the first-principles pseudopotentials and the plane wave energy band method,the supercells of perfect crystal 4H-SiC and those with intrinsic defects VC,VSi,VC-C and VC-Si were calculated.Ignoring the atomic ...; 关键词：FIRST-PRINCIPLES intrinsic defects formation energy

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