A numerical model for bilayer organic light-emitting diodes (OLEDs) is developed under the basis of trapped charge limited conduction.The dependences of the current density on the layer thickness,trap properties and c...A numerical model for bilayer organic light-emitting diodes (OLEDs) is developed under the basis of trapped charge limited conduction.The dependences of the current density on the layer thickness,trap properties and carrier mobility of the hole transport layer (HTL) and emission layer (EML) in bilayer OLEDs of the structure anode/HTL/EML/cathode are numerically investigated.It is found that,for given values of the total thickness of organic layers,reduced depth of trap,total density of trap,and carrier mobility of HTL as well as EML,there exists an optimal thickness ratio of HTL to EML,by which a maximal quantum efficiency can be achieved.Through optimization of the thickness ratio,an enhancement of current density and quantum efficiency of as much as two orders of magnitude can be obtained.The dependences of the optimal thickness ratio to the characteristic trap energy,total density of trap and carrier mobility are numerically analyzed.展开更多
Recent experiments report the rotation of FA(FA=HC[NH2]2+)cations significantly influence the excited-state lifetime of FAPbI3.However,the underlying mechanism remains unclear.Using ab initio nonadiabatic(NA)molecular...Recent experiments report the rotation of FA(FA=HC[NH2]2+)cations significantly influence the excited-state lifetime of FAPbI3.However,the underlying mechanism remains unclear.Using ab initio nonadiabatic(NA)molecular dynamics combined with time-domain density functional simulations,we have demonstrated that reorientation of partial FA cations significantly inhibits nonradiative electron-hole recombination with respect to the pristine FAPbI3 due to the decreased NA coupling by localizing electron and hole in different positions and the suppressed atomic motions.Slow nuclear motions simultaneously increase the decoherence time,which is overcome by the reduced NA coupling,extending electron-hole recombination time scales to several nanoseconds and being about 3.9 times longer than that in pristine FAPbI3,which occurs within sub-nanosecond and agrees with experiment.Our study established the mechanism for the experimentally reported prolonged excited-state lifetime,providing a rational strategy for design of high performance of perovskite solar cells and optoelectronic devices.展开更多
Using density functional theory calculations, we have investigated the mechanical properties and strain effects on the electronic structure and transport properties of molybdenum disulfide （MoS2） nanotubes. At a sim...Using density functional theory calculations, we have investigated the mechanical properties and strain effects on the electronic structure and transport properties of molybdenum disulfide （MoS2） nanotubes. At a similar diameter, an armchair nanotube has a higher Young＇s modulus and Poisson ratio than its zigzag counterpart due to the different orientations of Mo-S bond topologies. An increase in axial tensile strain leads to a progressive decrease in the band gap for both armchair and zigzag nanotubes. For armchair nanotube, however, there is a semiconductor-to-metal transition at the tensile strain of about 8%. For both armchair and zigzag nanotubes, the effective mass of a hole is uniformly larger than its electron counterpart, and is more sensitive to strain. Based on deformation potential theory, we have calculated the carrier mobilities of MoS2 nanotubes. It is found that the hole mobility is higher than its electron counterpart for armchair （6, 6） nanotube while the electron mobility is higher than its hole counterpart for zigzag （10, 0） nanotube. Our results highlight the tunable electronic properties of MoS2 nanotubes, promising for interesting applications in nanodevices, such as opto-electronics, photoluminescence, electronic switch and nanoscale strain sensor.展开更多
Three new electron donating small molecules （SMs）, Pyr（EH-DPP）2, Pyr（HD-DPP）2 and PyrA（EH-DPP）2, are designed and synthesized through coupling electron rich pyrene core with electron deficient diketopyrrolopyr...Three new electron donating small molecules （SMs）, Pyr（EH-DPP）2, Pyr（HD-DPP）2 and PyrA（EH-DPP）2, are designed and synthesized through coupling electron rich pyrene core with electron deficient diketopyrrolopyrrole （DPP） terminals, of which the derived organic solar cells （OSCs） exhibit interesting structure-performance correlation. It shows that the tune of their solubilizing side chains and n-bridge for the acceptor-donor-acceptor （A-D-A） SMs can significantly alter the resultant short-circuit current density and power conversion efficiency （PCE） in OSCs. The Pyr（EH-DPP）2 with short side chains displays broader absorption and higher hole mobility than the Pyr（HD-DPP）2 with long side chains. Although showing planar structure, the acetylene bridge-incorporated PyrA（EH-DPP）2 adapts an undesired edge-on packing and strong aggregation in film, leading to non-ideal morphology and poor miscibility with fullerene acceptors. As a result, the PCE of the solar cell based on Pyr（EH-DPP）2 is several times higher than those based on Pyr（HD-DPP）： and PyrA（EH-DPP）2, indicating the A-D-A combination of polyaromatics with DPP would be the promising skeleton for developing photovoltaic semiconductors.展开更多
Intrinsic and extrinsic ion migration is a very large threat to the operational stability of perovskite solar cells and is difficult to completely eliminate due to the low activation energy of ion migration and the ex...Intrinsic and extrinsic ion migration is a very large threat to the operational stability of perovskite solar cells and is difficult to completely eliminate due to the low activation energy of ion migration and the existence of internal electric field.We propose a heterojunction route to help suppress ion migration,thus improving the operational stability of the cell from the perspective of eliminating the electric field response in the perovskite absorber.A heavily doped p-type(p^(+))thin layer semiconductor is introduced between the electron transporting layer(ETL)and perovskite absorber.The heterojunction charge depletion and electric field are limited to the ETL and p^(+)layers,while the perovskite absorber and hole transporting layer remain neutral.The p^(+)layer has a variety of candidate materials and is tolerant of defect density and carrier mobility,which makes this heterojunction route highly feasible and promising for use in practical applications.展开更多
文摘A numerical model for bilayer organic light-emitting diodes (OLEDs) is developed under the basis of trapped charge limited conduction.The dependences of the current density on the layer thickness,trap properties and carrier mobility of the hole transport layer (HTL) and emission layer (EML) in bilayer OLEDs of the structure anode/HTL/EML/cathode are numerically investigated.It is found that,for given values of the total thickness of organic layers,reduced depth of trap,total density of trap,and carrier mobility of HTL as well as EML,there exists an optimal thickness ratio of HTL to EML,by which a maximal quantum efficiency can be achieved.Through optimization of the thickness ratio,an enhancement of current density and quantum efficiency of as much as two orders of magnitude can be obtained.The dependences of the optimal thickness ratio to the characteristic trap energy,total density of trap and carrier mobility are numerically analyzed.
基金supported by the National Natural Science Foundation of China(No.21573022 and No.51861135101)the Recruitment Program of Global Youth Experts of Chinathe Beijing Normal University Startup。
文摘Recent experiments report the rotation of FA(FA=HC[NH2]2+)cations significantly influence the excited-state lifetime of FAPbI3.However,the underlying mechanism remains unclear.Using ab initio nonadiabatic(NA)molecular dynamics combined with time-domain density functional simulations,we have demonstrated that reorientation of partial FA cations significantly inhibits nonradiative electron-hole recombination with respect to the pristine FAPbI3 due to the decreased NA coupling by localizing electron and hole in different positions and the suppressed atomic motions.Slow nuclear motions simultaneously increase the decoherence time,which is overcome by the reduced NA coupling,extending electron-hole recombination time scales to several nanoseconds and being about 3.9 times longer than that in pristine FAPbI3,which occurs within sub-nanosecond and agrees with experiment.Our study established the mechanism for the experimentally reported prolonged excited-state lifetime,providing a rational strategy for design of high performance of perovskite solar cells and optoelectronic devices.
文摘Using density functional theory calculations, we have investigated the mechanical properties and strain effects on the electronic structure and transport properties of molybdenum disulfide （MoS2） nanotubes. At a similar diameter, an armchair nanotube has a higher Young＇s modulus and Poisson ratio than its zigzag counterpart due to the different orientations of Mo-S bond topologies. An increase in axial tensile strain leads to a progressive decrease in the band gap for both armchair and zigzag nanotubes. For armchair nanotube, however, there is a semiconductor-to-metal transition at the tensile strain of about 8%. For both armchair and zigzag nanotubes, the effective mass of a hole is uniformly larger than its electron counterpart, and is more sensitive to strain. Based on deformation potential theory, we have calculated the carrier mobilities of MoS2 nanotubes. It is found that the hole mobility is higher than its electron counterpart for armchair （6, 6） nanotube while the electron mobility is higher than its hole counterpart for zigzag （10, 0） nanotube. Our results highlight the tunable electronic properties of MoS2 nanotubes, promising for interesting applications in nanodevices, such as opto-electronics, photoluminescence, electronic switch and nanoscale strain sensor.
基金supported by the National Natural Science Foundation of China(51473142,21674093,21374075)the Major State Basic Research Development Program(2014CB643503)International Science and Technology Cooperation Program of China(2016YFE0102900)
文摘Three new electron donating small molecules （SMs）, Pyr（EH-DPP）2, Pyr（HD-DPP）2 and PyrA（EH-DPP）2, are designed and synthesized through coupling electron rich pyrene core with electron deficient diketopyrrolopyrrole （DPP） terminals, of which the derived organic solar cells （OSCs） exhibit interesting structure-performance correlation. It shows that the tune of their solubilizing side chains and n-bridge for the acceptor-donor-acceptor （A-D-A） SMs can significantly alter the resultant short-circuit current density and power conversion efficiency （PCE） in OSCs. The Pyr（EH-DPP）2 with short side chains displays broader absorption and higher hole mobility than the Pyr（HD-DPP）2 with long side chains. Although showing planar structure, the acetylene bridge-incorporated PyrA（EH-DPP）2 adapts an undesired edge-on packing and strong aggregation in film, leading to non-ideal morphology and poor miscibility with fullerene acceptors. As a result, the PCE of the solar cell based on Pyr（EH-DPP）2 is several times higher than those based on Pyr（HD-DPP）： and PyrA（EH-DPP）2, indicating the A-D-A combination of polyaromatics with DPP would be the promising skeleton for developing photovoltaic semiconductors.
基金supported by the National Natural Science Foundation of China(52072402,11874402,51627803,51421002,91733301,51761145042,and 51872321)the International Partnership Program of Chinese Academy of Sciences(112111KYSB20170089)。
文摘Intrinsic and extrinsic ion migration is a very large threat to the operational stability of perovskite solar cells and is difficult to completely eliminate due to the low activation energy of ion migration and the existence of internal electric field.We propose a heterojunction route to help suppress ion migration,thus improving the operational stability of the cell from the perspective of eliminating the electric field response in the perovskite absorber.A heavily doped p-type(p^(+))thin layer semiconductor is introduced between the electron transporting layer(ETL)and perovskite absorber.The heterojunction charge depletion and electric field are limited to the ETL and p^(+)layers,while the perovskite absorber and hole transporting layer remain neutral.The p^(+)layer has a variety of candidate materials and is tolerant of defect density and carrier mobility,which makes this heterojunction route highly feasible and promising for use in practical applications.
