High-mobility and strong luminescent materials are essential as an important component of organic photodiodes,having received extensive attention in the field of organic optoelectronics.Beyond the conventional chemica...High-mobility and strong luminescent materials are essential as an important component of organic photodiodes,having received extensive attention in the field of organic optoelectronics.Beyond the conventional chemical synthesis of new molecules,pressure technology,as a flexible and efficient method,can tune the electronic and optical properties reversibly.However,the mechanism in organic materials has not been systematically revealed.Here,we theoretically predicted the pressure-depended luminescence and charge transport properties of high-performance organic optoelectronic semiconductors,2,6-diphenylanthracene(DPA),by first-principle and multi-scale theoretical calculation methods.The dispersion-corrected density functional theory(DFT-D)and hybrid quantum mechanics/molecular mechanics(QM/MM)method were used to get the electronic structures and vibration properties under pressure.Furthermore,the charge transport and luminescence properties were calculated with the quantum tunneling method and thermal vibration correlation function.We found that the pressure could significantly improve the charge transport performance of the DPA single crystal.When the applied pressure increased to 1.86 GPa,the hole mobility could be doubled.At the same time,due to the weak exciton coupling effect and the rigid flat structure,there is neither fluorescence quenching nor obvious emission enhancement phenomenon.The DPA single crystal possesses a slightly higher fluorescence quantum yield~0.47 under pressure.Our work systematically explored the pressure-dependence photoelectric properties and explained the inside mechanism.Also,we proposed that the exte rnal pressure would be an effective way to improve the photoelectric perfo rmance of organic semiconductors.展开更多
Near-infrared organic phototransistors have wide application prospects in many fields.The active materials with the high mobility and near-infrared response are critical to building high-performance near-infrared orga...Near-infrared organic phototransistors have wide application prospects in many fields.The active materials with the high mobility and near-infrared response are critical to building high-performance near-infrared organic phototransistors,which are scarce at present.Herein,a new charge transfer cocrystal using 5,7-dihydroindolo[2,3-b]carbazole(5,7-ICZ)as the donor and 2,2’-(benzo[1,2-b:4,5-b’]dithiophene-4,8-diylidene)dimalononitrile(DTTCNQ)as the acceptor is properly designed and prepared in a stoichiometric ratio(D:A=1:1),which not only displays a high electron mobility of 0.15 cm^(2)V^(-1)s^(-1) and very low dark current,but also can serve as the active layer materials in the region of near-infrared detection due to the narrowed band gap and good charge transport properties.A high photosensitivity of 1.8×10^(4),the ultrahigh photoresponsivity of 2,923 A W-1and the high detectivity of 4.26×10^(11)Jones of the organic near-infrared phototransistors are obtained.展开更多
基金supported by National Key R&D Program(No.2016YFB0401100)the National Natural Science Foundation of China(Nos.91833306,51633006)。
文摘High-mobility and strong luminescent materials are essential as an important component of organic photodiodes,having received extensive attention in the field of organic optoelectronics.Beyond the conventional chemical synthesis of new molecules,pressure technology,as a flexible and efficient method,can tune the electronic and optical properties reversibly.However,the mechanism in organic materials has not been systematically revealed.Here,we theoretically predicted the pressure-depended luminescence and charge transport properties of high-performance organic optoelectronic semiconductors,2,6-diphenylanthracene(DPA),by first-principle and multi-scale theoretical calculation methods.The dispersion-corrected density functional theory(DFT-D)and hybrid quantum mechanics/molecular mechanics(QM/MM)method were used to get the electronic structures and vibration properties under pressure.Furthermore,the charge transport and luminescence properties were calculated with the quantum tunneling method and thermal vibration correlation function.We found that the pressure could significantly improve the charge transport performance of the DPA single crystal.When the applied pressure increased to 1.86 GPa,the hole mobility could be doubled.At the same time,due to the weak exciton coupling effect and the rigid flat structure,there is neither fluorescence quenching nor obvious emission enhancement phenomenon.The DPA single crystal possesses a slightly higher fluorescence quantum yield~0.47 under pressure.Our work systematically explored the pressure-dependence photoelectric properties and explained the inside mechanism.Also,we proposed that the exte rnal pressure would be an effective way to improve the photoelectric perfo rmance of organic semiconductors.
基金supported by the Ministry of Science and Technology of China(2018YFA0703200 and 2017YFA0204503)the National Natural Science Foundation of China(52121002,51733004,U21A6002,51725304 and 21875158)+1 种基金Tianjin Natural Science Foundation(20JCJQJC00300)China Postdoctoral Science Foundation(2021M692381)。
文摘Near-infrared organic phototransistors have wide application prospects in many fields.The active materials with the high mobility and near-infrared response are critical to building high-performance near-infrared organic phototransistors,which are scarce at present.Herein,a new charge transfer cocrystal using 5,7-dihydroindolo[2,3-b]carbazole(5,7-ICZ)as the donor and 2,2’-(benzo[1,2-b:4,5-b’]dithiophene-4,8-diylidene)dimalononitrile(DTTCNQ)as the acceptor is properly designed and prepared in a stoichiometric ratio(D:A=1:1),which not only displays a high electron mobility of 0.15 cm^(2)V^(-1)s^(-1) and very low dark current,but also can serve as the active layer materials in the region of near-infrared detection due to the narrowed band gap and good charge transport properties.A high photosensitivity of 1.8×10^(4),the ultrahigh photoresponsivity of 2,923 A W-1and the high detectivity of 4.26×10^(11)Jones of the organic near-infrared phototransistors are obtained.
