In this work,the photovoltaic properties of BFBPD-PC61 BM system as a promising high-performance organic solar cell（OSC） were theoretically investigated by means of quantum chemistry and molecular dynamics calculati...In this work,the photovoltaic properties of BFBPD-PC61 BM system as a promising high-performance organic solar cell（OSC） were theoretically investigated by means of quantum chemistry and molecular dynamics calculations coupled with the incoherent charge-hopping model.Moreover,the hole carrier mobility of BFBPD thin-film was also estimated with the aid of an amorphous cell including 100 BFBPD molecules.Results revealed that the BFBPD-PC61 BM system possesses a middle-sized open-circuit voltage of 0.70 V,large short-circuit current density of 17.26 mA ·cm^-2,high fill factor of 0.846,and power conversion efficiency of 10%.With the Marcus model,in the BFBPD-PC61 BM interface,the exciton-dissociation rate,kdis,was predicted to be 2.684×10^13 s^-1,which is as 3-5 orders of magnitude large as the decay（radiative and non-radiative） one（10-8-10^10s^-1）,indicating a high exciton-dissociation efficiency of 100% in the BFBPD-PC61 BM interface.Furthermore,by the molecular dynamics simulation,the hole mobility of BFBPD thin-film was predicted to be as high as 1.265 × 10^-2 cm-2·V^-1·s^-1,which can be attributed to its dense packing in solid state.展开更多
We report ab initio calculations of the transport behavior of a phenyl substituted molecular motor. The calculated results show that the transport behavior of the device is sensitive to the rotation degree of the roto...We report ab initio calculations of the transport behavior of a phenyl substituted molecular motor. The calculated results show that the transport behavior of the device is sensitive to the rotation degree of the rotor part. When the rotor part is parallel with the stator part, a better rectifying performance can be found in the current-voltage curve. However, when the rotor part revolves to vertical with the stator part, the currents in the positive bias region decrease slightly. More importantly, the rectifying performance disappears. Thus this offers us a new method to modulate the rectifying behavior in molecular devices.展开更多
During the last years the theory of compressive sensing has found significant utility in the digital holography realm. In this letter we summarize and extend our previous theoretical results which determine the relati...During the last years the theory of compressive sensing has found significant utility in the digital holography realm. In this letter we summarize and extend our previous theoretical results which determine the relation between the number of Fresnel samples required on the object illumination type, illumination wavelength, imaging geometry and sensor＇s size and resolution.展开更多
基金supported by the National Natural Science Foundation of China(No.21373132,No.21603133)the Education Department of Shaanxi Provincial Government Research Projects(No.16JK1142,No.16JK1134)the Scientific Research Foundation of Shaanxi University of Technology for Recruited Talents(No.SLGKYQD2-13,No.SLGKYQD2-10,No.SLGQD14-10)
文摘In this work,the photovoltaic properties of BFBPD-PC61 BM system as a promising high-performance organic solar cell（OSC） were theoretically investigated by means of quantum chemistry and molecular dynamics calculations coupled with the incoherent charge-hopping model.Moreover,the hole carrier mobility of BFBPD thin-film was also estimated with the aid of an amorphous cell including 100 BFBPD molecules.Results revealed that the BFBPD-PC61 BM system possesses a middle-sized open-circuit voltage of 0.70 V,large short-circuit current density of 17.26 mA ·cm^-2,high fill factor of 0.846,and power conversion efficiency of 10%.With the Marcus model,in the BFBPD-PC61 BM interface,the exciton-dissociation rate,kdis,was predicted to be 2.684×10^13 s^-1,which is as 3-5 orders of magnitude large as the decay（radiative and non-radiative） one（10-8-10^10s^-1）,indicating a high exciton-dissociation efficiency of 100% in the BFBPD-PC61 BM interface.Furthermore,by the molecular dynamics simulation,the hole mobility of BFBPD thin-film was predicted to be as high as 1.265 × 10^-2 cm-2·V^-1·s^-1,which can be attributed to its dense packing in solid state.
基金Supported by the Science and Technology Plan of Hunan Province under Grant No 2014SK3274
文摘We report ab initio calculations of the transport behavior of a phenyl substituted molecular motor. The calculated results show that the transport behavior of the device is sensitive to the rotation degree of the rotor part. When the rotor part is parallel with the stator part, a better rectifying performance can be found in the current-voltage curve. However, when the rotor part revolves to vertical with the stator part, the currents in the positive bias region decrease slightly. More importantly, the rectifying performance disappears. Thus this offers us a new method to modulate the rectifying behavior in molecular devices.
文摘During the last years the theory of compressive sensing has found significant utility in the digital holography realm. In this letter we summarize and extend our previous theoretical results which determine the relation between the number of Fresnel samples required on the object illumination type, illumination wavelength, imaging geometry and sensor＇s size and resolution.
