Semiempirical quantum chemical method AM1 was employed to calculate the highest occupied molecular orbital (HOMO) energy levels (E-HOMO) for various types of antioxidants. It was verified that the correlation between ...Semiempirical quantum chemical method AM1 was employed to calculate the highest occupied molecular orbital (HOMO) energy levels (E-HOMO) for various types of antioxidants. It was verified that the correlation between logarithm of free radical scavenging rate constants (1gks) and E-HOMO substantially arises from the correlation between E-HOMO and O-H bond dissociation energies (BDE) of antioxidants. Furthermore, E-HOMO were poorly correlated with the logarithm of relative free radical scavenging rate constants (1gk(3)/k(1)) for various types of antioxidants that possess complex structures (r = 0.5602). So in a broad sense, E-HOMO was not an appropriate parameter to characterize the free radical scavenging activity of antioxidants.展开更多
In order to reduce deep level defects, the theory and process design of 4H-SiC homoepitaxial layer implanted by carbon ion are studied. With the Monte Carlo simulator TRIM, the ion implantation range, location of peak...In order to reduce deep level defects, the theory and process design of 4H-SiC homoepitaxial layer implanted by carbon ion are studied. With the Monte Carlo simulator TRIM, the ion implantation range, location of peak concentration and longitudinal straggling of carbon are calculated. The process for improving deep energy level in undoped 4H-SiC homoepitaxial layer by three times carbon ion-implantation is proposed, including implantation energy, dose, the SiO2 resist mask, annealing temperature, annealing time and annealing protection. The deep energy level in 4H-SiC material can be significantly improved by implantation of carbon atoms into a shallow surface layer. The damage of crystal lattice can be repaired well, and the carbon ions are effectively activated after 1 600 ℃ annealing, meanwhile, deep level defects are decreased.展开更多
It is very important to obtain an accurate determination of HOMO energy level of organic electroluminescent material.Usually cyclic voltammetry is used to determine it.In this paper,linear scanning voltammetry was ins...It is very important to obtain an accurate determination of HOMO energy level of organic electroluminescent material.Usually cyclic voltammetry is used to determine it.In this paper,linear scanning voltammetry was instead utilized to attain a reault of oxidation potential(or HOMO energy level) due to the film of organic electroluminescent material on the working electrode.Less amount of materials was consumed in this method.The proposed method was faster and more convenient.展开更多
To achieve high-efficiency polymer solar cells(PSCs),it is not only important to develop high-performance small molecule acceptors(SMAs)but also to find a matching polymer donor to achieve optimal morphology and match...To achieve high-efficiency polymer solar cells(PSCs),it is not only important to develop high-performance small molecule acceptors(SMAs)but also to find a matching polymer donor to achieve optimal morphology and matching electronic properties.Currently,state-of-the-art SMAs mostly rely on a donor polymer named PM6.However,as the family of SMAs continues to expend,PM6 may not be the perfect polymer donor due to the requirement of energy level matching.In this work,we tune the energy level of PM6 via the strategy of ternary copolymerization.We achieve two donor polymers(named PL-1 and PL-2)with upshifted HOMO(the highest occupied molecular orbital)energy level(compared with PM6),and can thus match with the SMAs with upshifted HOMO energy levels compared with Y6.These two copolymers exhibit slightly higher order of molecular packing and similar charge transport properties,which demonstrate that the method of ternary copolymerization can fine tune the HOMO level of donor polymers,while the morphology and mobility of the blend film remain mostly unaffected.Among them,the best device based on PL-1:Y6 exhibits power conversion efficiencies(PCEs)of 16.37%with lower open circuit voltage(Voc)but higher short circuit current voltage(Jsc)and fill factor(FF)than that of the device based on PM6:Y6.This work provides an effective approach to find polymer matches for the SMAs with upshifted HOMO levels.展开更多
A novel D-A alternative conjugated polymer PBDTDMCT containing benzo[1,2-b：4,5-b＇]dithiophene （BDT） and dimethyl thiophene-3,4-dicarboxylate （DMCT）, was designed and synthesized by Stille cross-coupling reaction...A novel D-A alternative conjugated polymer PBDTDMCT containing benzo[1,2-b：4,5-b＇]dithiophene （BDT） and dimethyl thiophene-3,4-dicarboxylate （DMCT）, was designed and synthesized by Stille cross-coupling reaction. The copolymer exhibited excellent solubility and good thermal stability. The optical band gap determined from the onset of absorption of the polymer film was 2.10 eV. By incorporation of the ester groups into the polymer side chain, the HOMO level of polymer PBDTDMT was tuned to be deep-lying （--5.65 eV）. Open-circuit voltage of polymer solar cells constructed based on PBDTDMT and [6,6]-phenyl-CTwbutyric acid methyl ester （PCTIBM） can be tuned to achieve values as high as ca. 1.0 V.展开更多
A low band gap acceptor-donor-acceptor （A-D-A） small molecule donor material, named DR3TDTN, has been designed and synthesized for solution-processed organic solar cells. DR3TDTN shows narrow optical band gap with v...A low band gap acceptor-donor-acceptor （A-D-A） small molecule donor material, named DR3TDTN, has been designed and synthesized for solution-processed organic solar cells. DR3TDTN shows narrow optical band gap with value of 1.49 eV and broad absorption spectrum from 300 to 820 rim. The HOMO and LUMO energy levels of DR3TDTN are -4.74 and -3.26 eV, respectively. The optimized photovoltaic device based on DR3TDTN：PC71BM blend film shows a power conversion efficiency of 3.03% with an open-circuit voltage of 0.67 V, a short-circuit current of 8.22 mA·cm^-2 and fill factor of 0.55.展开更多
In this article, we designed and synthesized a series of 5-（2,6-dimethyl-4H-pyran-4-ylidene）-1,3-diethyl-2-thioxodihydropyrimidine-4,6（1H, 5H）-dione（PD） unit based polymers（PFTDT, CZTDT, PHTDT and THTDT） for t...In this article, we designed and synthesized a series of 5-（2,6-dimethyl-4H-pyran-4-ylidene）-1,3-diethyl-2-thioxodihydropyrimidine-4,6（1H, 5H）-dione（PD） unit based polymers（PFTDT, CZTDT, PHTDT and THTDT） for the first time. In these polymers, fluorene, 2,7-carbazole, phenothiazine and thiophene are employed as electron-donating groups and PD as electron-withdrawing group. TGA measurements demonstrated that these polymers possess good thermal stability（all above 377 °C）. Very broad absorption spectrum was also obtained from the polymer THTDT（300？850 nm）. CV characterization found that these polymers owned low highest occupied molecular orbital（HOMO） energy levels（？5.39 e V for THTDT, ？5.49 e V for CZTDT and ？5.78 e V for PFTDT） except for PHTDT（？5.17 e V）. The geometry and electronic properties of PFTDT, CZTDT, PHTDT and THTDT were investigated by means of theoretical calculation. All the above advantages demonstrate that PD based polymers could be candidates for electronic devices.展开更多
文摘Semiempirical quantum chemical method AM1 was employed to calculate the highest occupied molecular orbital (HOMO) energy levels (E-HOMO) for various types of antioxidants. It was verified that the correlation between logarithm of free radical scavenging rate constants (1gks) and E-HOMO substantially arises from the correlation between E-HOMO and O-H bond dissociation energies (BDE) of antioxidants. Furthermore, E-HOMO were poorly correlated with the logarithm of relative free radical scavenging rate constants (1gk(3)/k(1)) for various types of antioxidants that possess complex structures (r = 0.5602). So in a broad sense, E-HOMO was not an appropriate parameter to characterize the free radical scavenging activity of antioxidants.
基金Supported by the National Natural Science Foundation of China (No. 61006008)Xi'an Applied Materials Innovation Fund (No. XA-AM-200607)
文摘In order to reduce deep level defects, the theory and process design of 4H-SiC homoepitaxial layer implanted by carbon ion are studied. With the Monte Carlo simulator TRIM, the ion implantation range, location of peak concentration and longitudinal straggling of carbon are calculated. The process for improving deep energy level in undoped 4H-SiC homoepitaxial layer by three times carbon ion-implantation is proposed, including implantation energy, dose, the SiO2 resist mask, annealing temperature, annealing time and annealing protection. The deep energy level in 4H-SiC material can be significantly improved by implantation of carbon atoms into a shallow surface layer. The damage of crystal lattice can be repaired well, and the carbon ions are effectively activated after 1 600 ℃ annealing, meanwhile, deep level defects are decreased.
文摘It is very important to obtain an accurate determination of HOMO energy level of organic electroluminescent material.Usually cyclic voltammetry is used to determine it.In this paper,linear scanning voltammetry was instead utilized to attain a reault of oxidation potential(or HOMO energy level) due to the film of organic electroluminescent material on the working electrode.Less amount of materials was consumed in this method.The proposed method was faster and more convenient.
基金the Shenzhen Technology and Innovation Commission(JCYJ20170413173814007,JCYJ20170818113905024)the Hong Kong Research Grants Council(Research Impact Fund R6021-18)(16305915,16322416,606012,16303917)+1 种基金Hong Kong Innovation and Technology Commission(ITCCNERC14SC01,ITS/471/18)the National Natural Science Foundation of China(51573120,51973146,51820105003)。
文摘To achieve high-efficiency polymer solar cells(PSCs),it is not only important to develop high-performance small molecule acceptors(SMAs)but also to find a matching polymer donor to achieve optimal morphology and matching electronic properties.Currently,state-of-the-art SMAs mostly rely on a donor polymer named PM6.However,as the family of SMAs continues to expend,PM6 may not be the perfect polymer donor due to the requirement of energy level matching.In this work,we tune the energy level of PM6 via the strategy of ternary copolymerization.We achieve two donor polymers(named PL-1 and PL-2)with upshifted HOMO(the highest occupied molecular orbital)energy level(compared with PM6),and can thus match with the SMAs with upshifted HOMO energy levels compared with Y6.These two copolymers exhibit slightly higher order of molecular packing and similar charge transport properties,which demonstrate that the method of ternary copolymerization can fine tune the HOMO level of donor polymers,while the morphology and mobility of the blend film remain mostly unaffected.Among them,the best device based on PL-1:Y6 exhibits power conversion efficiencies(PCEs)of 16.37%with lower open circuit voltage(Voc)but higher short circuit current voltage(Jsc)and fill factor(FF)than that of the device based on PM6:Y6.This work provides an effective approach to find polymer matches for the SMAs with upshifted HOMO levels.
文摘A novel D-A alternative conjugated polymer PBDTDMCT containing benzo[1,2-b：4,5-b＇]dithiophene （BDT） and dimethyl thiophene-3,4-dicarboxylate （DMCT）, was designed and synthesized by Stille cross-coupling reaction. The copolymer exhibited excellent solubility and good thermal stability. The optical band gap determined from the onset of absorption of the polymer film was 2.10 eV. By incorporation of the ester groups into the polymer side chain, the HOMO level of polymer PBDTDMT was tuned to be deep-lying （--5.65 eV）. Open-circuit voltage of polymer solar cells constructed based on PBDTDMT and [6,6]-phenyl-CTwbutyric acid methyl ester （PCTIBM） can be tuned to achieve values as high as ca. 1.0 V.
文摘A low band gap acceptor-donor-acceptor （A-D-A） small molecule donor material, named DR3TDTN, has been designed and synthesized for solution-processed organic solar cells. DR3TDTN shows narrow optical band gap with value of 1.49 eV and broad absorption spectrum from 300 to 820 rim. The HOMO and LUMO energy levels of DR3TDTN are -4.74 and -3.26 eV, respectively. The optimized photovoltaic device based on DR3TDTN：PC71BM blend film shows a power conversion efficiency of 3.03% with an open-circuit voltage of 0.67 V, a short-circuit current of 8.22 mA·cm^-2 and fill factor of 0.55.
基金financially supported by the Research Program of 973 Program(No.2014CB643506)the National Natural Science Foundation of China(No.21401053)+2 种基金Project of Scientific Research and Development of Xiangyang(Year of 2013)Open Foundation of Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices(HLOM141003)Opening Project of Guangxi Colleges and Universities Key Laboratory of Beibu Gulf Oil and Natural Gas Resource Effective Utilization(No.2014KLOG03)
文摘In this article, we designed and synthesized a series of 5-（2,6-dimethyl-4H-pyran-4-ylidene）-1,3-diethyl-2-thioxodihydropyrimidine-4,6（1H, 5H）-dione（PD） unit based polymers（PFTDT, CZTDT, PHTDT and THTDT） for the first time. In these polymers, fluorene, 2,7-carbazole, phenothiazine and thiophene are employed as electron-donating groups and PD as electron-withdrawing group. TGA measurements demonstrated that these polymers possess good thermal stability（all above 377 °C）. Very broad absorption spectrum was also obtained from the polymer THTDT（300？850 nm）. CV characterization found that these polymers owned low highest occupied molecular orbital（HOMO） energy levels（？5.39 e V for THTDT, ？5.49 e V for CZTDT and ？5.78 e V for PFTDT） except for PHTDT（？5.17 e V）. The geometry and electronic properties of PFTDT, CZTDT, PHTDT and THTDT were investigated by means of theoretical calculation. All the above advantages demonstrate that PD based polymers could be candidates for electronic devices.
