基于密度泛函理论,对氧化铟锡(Indium Tin Oxide,ITO)表面负载单原子Y模型的表面性能进行了第一性原理计算.根据表面能计算结果可知,单原子Y最稳定负载位置为空位(H),即确定了ITO负载单原子钇(Single-atom Y supported on ITO,Y/ITO)稳...基于密度泛函理论,对氧化铟锡(Indium Tin Oxide,ITO)表面负载单原子Y模型的表面性能进行了第一性原理计算.根据表面能计算结果可知,单原子Y最稳定负载位置为空位(H),即确定了ITO负载单原子钇(Single-atom Y supported on ITO,Y/ITO)稳定模型.对ITO和Y/ITO表面吸附气体分子(NO和CO)模型的吸附性能进行了第一性原理计算.根据对比ITO和Y/ITO表面的吸附能和态密度计算结果可知,单原子钇负载提高了ITO表面的稳定性和吸附性能.根据对比Y/ITO表面吸附NO和CO气体分子的吸附能和态密度计算结果可知,NO和CO气体分子吸附均为自发行为,过程放热.且NO气体分子更容易吸附在Y/ITO表面,即Y/ITO对NO气体分子更敏感.展开更多
The effectiveness of photoelectrochemical(PEC)water splitting is significantly restricted by insufficient light harvesting,rapid charge recombination,and slow water reduction kinetics.Since the presence of amorphous p...The effectiveness of photoelectrochemical(PEC)water splitting is significantly restricted by insufficient light harvesting,rapid charge recombination,and slow water reduction kinetics.Since the presence of amorphous phases in the interfaces hinders the overcome of these inherent limitations,a photoelectrode must be built strategically.Herein,we artificially controlled the crystallographic orientation of indium tin oxide(ITO)to determine the orientation with the smallest lattice mismatch at the Cu_(2)O interface,thus significantly reducing the amorphous phase in the early stage of electrodeposition nucleation.The[222]/[400]mixed orientation ITO primarily exposed the{400}surface planes and accelerated charge transfer by forming an optimal interface with preferentially grown(111)oriented Cu_(2)O and minimized amorphous region.In addition,the ITO surface energy was calculated using density functional theory to theoretically verify which plane is more active for growing the photoactivation layer.The rationally designed ITO/Cu_(2)O/Al-dope Zn O/TiO_(2)/Rh-P device,with each layer serving a specific purpose,achieved a photocurrent density of 8.23 mA cm^(-2)at 0 VRHEunder AM 1.5 G illumination,providing a standard method for effective solar-to-hydrogen conversion photocathodes.展开更多
This paper reports the fabrication of regular large-area laser-induced periodic surface structures(LIPSSs)in indium tin oxide(ITO)films via femtosecond laser direct writing focused by a cylindrical lens.The regular LI...This paper reports the fabrication of regular large-area laser-induced periodic surface structures(LIPSSs)in indium tin oxide(ITO)films via femtosecond laser direct writing focused by a cylindrical lens.The regular LIPSSs exhibited good properties as nanowires,with a resistivity almost equal to that of the initial ITO film.By changing the laser fluence,the nanowire resistances could be tuned from 15 to 73 kΩ/mm with a consistency of±10%.Furthermore,the average transmittance of the ITO films with regular LIPSSs in the range of 1200-2000 nm was improved from 21%to 60%.The regular LIPSS is promising for transparent electrodes of nano-optoelectronic devices-particularly in the near-infrared band.展开更多
文摘基于密度泛函理论,对氧化铟锡(Indium Tin Oxide,ITO)表面负载单原子Y模型的表面性能进行了第一性原理计算.根据表面能计算结果可知,单原子Y最稳定负载位置为空位(H),即确定了ITO负载单原子钇(Single-atom Y supported on ITO,Y/ITO)稳定模型.对ITO和Y/ITO表面吸附气体分子(NO和CO)模型的吸附性能进行了第一性原理计算.根据对比ITO和Y/ITO表面的吸附能和态密度计算结果可知,单原子钇负载提高了ITO表面的稳定性和吸附性能.根据对比Y/ITO表面吸附NO和CO气体分子的吸附能和态密度计算结果可知,NO和CO气体分子吸附均为自发行为,过程放热.且NO气体分子更容易吸附在Y/ITO表面,即Y/ITO对NO气体分子更敏感.
基金supported by the Basic Science Research Program through the National Research Foundation of Korea(NRF)funded by the Ministry of Education(2021R1A2C3011870,2022R1A6A3A13071182)supported by the Global Research and Development Center Program(2018K1A4A3A01064272)through the NRF funded by the Korea government(MSIT)。
文摘The effectiveness of photoelectrochemical(PEC)water splitting is significantly restricted by insufficient light harvesting,rapid charge recombination,and slow water reduction kinetics.Since the presence of amorphous phases in the interfaces hinders the overcome of these inherent limitations,a photoelectrode must be built strategically.Herein,we artificially controlled the crystallographic orientation of indium tin oxide(ITO)to determine the orientation with the smallest lattice mismatch at the Cu_(2)O interface,thus significantly reducing the amorphous phase in the early stage of electrodeposition nucleation.The[222]/[400]mixed orientation ITO primarily exposed the{400}surface planes and accelerated charge transfer by forming an optimal interface with preferentially grown(111)oriented Cu_(2)O and minimized amorphous region.In addition,the ITO surface energy was calculated using density functional theory to theoretically verify which plane is more active for growing the photoactivation layer.The rationally designed ITO/Cu_(2)O/Al-dope Zn O/TiO_(2)/Rh-P device,with each layer serving a specific purpose,achieved a photocurrent density of 8.23 mA cm^(-2)at 0 VRHEunder AM 1.5 G illumination,providing a standard method for effective solar-to-hydrogen conversion photocathodes.
基金We are grateful for financial supports from the Ministry of Science and Technology of China(Grant No.2021YFA1401100)National Natural Science Foundation of China(Grant Nos.12074123,11804227,91950112),and the Foundation of‘Manufacturing beyond limits’of Shanghai.
文摘This paper reports the fabrication of regular large-area laser-induced periodic surface structures(LIPSSs)in indium tin oxide(ITO)films via femtosecond laser direct writing focused by a cylindrical lens.The regular LIPSSs exhibited good properties as nanowires,with a resistivity almost equal to that of the initial ITO film.By changing the laser fluence,the nanowire resistances could be tuned from 15 to 73 kΩ/mm with a consistency of±10%.Furthermore,the average transmittance of the ITO films with regular LIPSSs in the range of 1200-2000 nm was improved from 21%to 60%.The regular LIPSS is promising for transparent electrodes of nano-optoelectronic devices-particularly in the near-infrared band.