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《Infrared Technology》 2012-02
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The Study of Preparation and Theoretical Calculation on Organic UV Semiconductor PMTC

TANG Li-bin1,2,JI Rong-bin1,LAU Shu-ping2,FENG Ming2,3,ZHANG Xiao-dan1, SONG Li-yuan1,WANG Yi-feng1,CHEN Xue-mei1,MA Yu1(1.Kunming Institute of Physics,Kunming 650223,China; 2.Department of Applied Physics,The Hong Kong Polytechnic University,Hong Kong SAR,China; 3.School of Physics,Nankai University,Tianjin 300071,China)  
Organic UV semiconductor Potassium(5-methyl-1,3,4-thiadiazol-2-yl) carbamodithioate(PMTC) has been prepared and experimentally characterized by FT-IR,Raman,UV-Vis and PL spectra.The vibrational peaks in FT-IR and Raman experimental spectra have been assigned.Raman spectrum shows that S-K has a stretching vibration v(S-K-S) at 152.3cm-1.The experimental UV-Vis spectrum indicates that PMTC has an UV absorption in 200-350nm range,the experimental PL shows an obvious UV emission peak in 340-400 range centered at 373nm,the Stokes shift has been observed.The geometry optimization,UV-Vis spectrum,frontier molecular orbitals,electron density as well as Mulliken charges calculations on PMTC have been carried out by using Density Functional Theory(DFT) at B3LYP/6-31G level.Theoretical research results show that PMTC has three electron transition absorptions in UV-Vis band.The frontier molecular orbital calculation on PMTC indicates that for HOMO,electron mainly locates at S atoms which bonded with K atom,as for LUMO,electron mainly locates at K atom.When PMTC absorbs photon,the essence of electron transition from HOMO to LUMO is the electron transfer from ligand(mainly is coordination S atom) to metal atom K.
【Fund】: 国家自然科学基金 编号:61106098资助及62301110105和A0920060876项目资助
【CateGory Index】: TN304.5
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【Citations】
Chinese Journal Full-text Database 2 Hits
1 TANG Li-bin1,2,JI Rong-bin1,LAU Shu-ping2,WANG Yi-feng1,YE Jing2,HUI Yeung-yu2,LUK Chi-man2,TAI Guo-an2,WEI Chang-song2,SONG Li-yuan1,CHEN Xue-mei1,MA Yu1,ZHUANG Ji-sheng1(1.Kunming Institute of Physics,Kunming 650223,China;2.Department of Applied Physics,The Hong Kong Polytechnic University,Hong Kong,China);The Study on Organic Semiconductor Butyl-PBD by DFT Theoretical Calculation[J];Infrared Technology;2011-06
2 TANG Li-bin1,2,JI Rong-bin1,Lau Shu-ping2,WANG Yi-feng1,YE Jing2,HUI Yeung-yu2,LUK Chi-man2, TAI Guo-an2,WEI Chang-song2,SONG Li-yuan1,CHEN Xue-mei1,MA Yu1,ZHUANG Ji-sheng1(1.Kunming Institute of Physics,Kunming 650223,China; 2.Department of Applied Physics,The Hong Kong Polytechnic University,Hong Kong SAR,China);The Study on Green Dopant DMQA for OLED by DFT Theoretical Calculation[J];Infrared Technology;2011-07
【Co-citations】
Chinese Journal Full-text Database 2 Hits
1 TANG Li-bin1,2,JI Rong-bin1,Lau Shu-ping2,WANG Yi-feng1,YE Jing2,HUI Yeung-yu2,LUK Chi-man2, TAI Guo-an2,WEI Chang-song2,SONG Li-yuan1,CHEN Xue-mei1,MA Yu1,ZHUANG Ji-sheng1(1.Kunming Institute of Physics,Kunming 650223,China; 2.Department of Applied Physics,The Hong Kong Polytechnic University,Hong Kong SAR,China);The Study on Green Dopant DMQA for OLED by DFT Theoretical Calculation[J];Infrared Technology;2011-07
2 TANG Li-bin1,2,JI Rong-bin1,LAU Shu-ping2,WANG Yi-feng1,YE Jing2,TAI Guo-an2,WEI Chang-song2, LUK Chi-man2,HUI Yeung-yu2,SONG Li-yuan1,CHEN Xue-mei1,MA Yu1,ZHUANG Ji-sheng1(1.Kunming Institute of Physics,Kunming 650223,China; 2.Department of Applied Physics,The Hong Kong Polytechnic University,Hong Kong SAR,P.R.China);The Study on the Optical Properties of GHB by DFT Theoretical Calculation[J];Infrared Technology;2011-09
【Secondary Citations】
Chinese Journal Full-text Database 2 Hits
1 TANG Li-bin1,2,JI Rong-bin1,LAU Shu-ping2,WANG Yi-feng1,YE Jing2,HUI Yeung-yu2,LUK Chi-man2,TAI Guo-an2,WEI Chang-song2,SONG Li-yuan1,CHEN Xue-mei1,MA Yu1,ZHUANG Ji-sheng1(1.Kunming Institute of Physics,Kunming 650223,China;2.Department of Applied Physics,The Hong Kong Polytechnic University,Hong Kong,China);The Study on Organic Semiconductor Butyl-PBD by DFT Theoretical Calculation[J];Infrared Technology;2011-06
2 LIU Bo, LI Wei, DENG Deng, ZHANG Yuxiang(Xi'an Modern Chemistry Research Institute, Xi'an 710065,China);Study on synthesis of N,N′-dimethyl quinacridone[J];Shaanxi Chemical Industry;2003-05
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