Photoinduced carrier dynamic processes are without doubt the main driving force responsible for the efficient performance of semiconductor nanomaterials in applications like photoconversion and photonics.Nevertheless,...Photoinduced carrier dynamic processes are without doubt the main driving force responsible for the efficient performance of semiconductor nanomaterials in applications like photoconversion and photonics.Nevertheless,establishing theoretical insights into these processes is computationally challenging owing to the multiple factors involved in the processes,namely reaction rate,material surface area,material composition etc.Modelling of photoinduced carrier dynamic processes can be performed via nonadiabatic molecular dynamics(NA-MD)methods,which are methods specifically designed to solve the time-dependent Schrodinger equation with the inclusion of nonadiabatic couplings.Among NA-MD methods,surface hopping methods have been proven to be a mighty tool to mimic the competitive nonadiabatic processes in semiconductor nanomaterials,a worth noticing feature is its exceptional balance between accuracy and computational cost.Consequently,surface hopping is the method of choice for modelling ultrafast dynamics and more complex phenomena like charge separation in Janus transition metal dichalcogenides-based van der Waals heterojunction materials.Covering latest stateof-the-art numerical simulations along with experimental results in the field,this review aims to provide a basic understanding of the tight relation between semiconductor nanomaterials and the proper simulation of their properties via surface hopping methods.Special stress is put on emerging state-ot-the-art techniques.By highlighting the challenge imposed by new materials,we depict emerging creative approaches,including high-level electronic structure methods and NA-MD methods to model nonadiabatic systems with high complexity.展开更多
In this paper, PbTe nanocubes are assembled on Bi_(0.5)Sb_(1.5)Te_3 substrates with both ordered and disordered structures through a straightforward method to form a P-N section. The work function of such semiconducto...In this paper, PbTe nanocubes are assembled on Bi_(0.5)Sb_(1.5)Te_3 substrates with both ordered and disordered structures through a straightforward method to form a P-N section. The work function of such semiconductor system is then measured by the ultraviolet photoelectron spectroscopy. This results show that the work function of orderly arrayed PbTe deposition is much lower than the disordered assemblies. Such change of the work function provides the possibility to tune it in a P-N section system. The change of the work function is attributed to the less surface roughness and easier electron escaping in the ordered structures.展开更多
基金supported by the National Natural Science Foundation of China(No.22073045)the Fundamental Research Funds for the Central Universities。
文摘Photoinduced carrier dynamic processes are without doubt the main driving force responsible for the efficient performance of semiconductor nanomaterials in applications like photoconversion and photonics.Nevertheless,establishing theoretical insights into these processes is computationally challenging owing to the multiple factors involved in the processes,namely reaction rate,material surface area,material composition etc.Modelling of photoinduced carrier dynamic processes can be performed via nonadiabatic molecular dynamics(NA-MD)methods,which are methods specifically designed to solve the time-dependent Schrodinger equation with the inclusion of nonadiabatic couplings.Among NA-MD methods,surface hopping methods have been proven to be a mighty tool to mimic the competitive nonadiabatic processes in semiconductor nanomaterials,a worth noticing feature is its exceptional balance between accuracy and computational cost.Consequently,surface hopping is the method of choice for modelling ultrafast dynamics and more complex phenomena like charge separation in Janus transition metal dichalcogenides-based van der Waals heterojunction materials.Covering latest stateof-the-art numerical simulations along with experimental results in the field,this review aims to provide a basic understanding of the tight relation between semiconductor nanomaterials and the proper simulation of their properties via surface hopping methods.Special stress is put on emerging state-ot-the-art techniques.By highlighting the challenge imposed by new materials,we depict emerging creative approaches,including high-level electronic structure methods and NA-MD methods to model nonadiabatic systems with high complexity.
基金supported by the 1000 Young Talents Programthe National Natural Science Foundation of China (21422507, 21321003, 215032337)Institute of Chemistry, Chinese Academy of Sciences
文摘In this paper, PbTe nanocubes are assembled on Bi_(0.5)Sb_(1.5)Te_3 substrates with both ordered and disordered structures through a straightforward method to form a P-N section. The work function of such semiconductor system is then measured by the ultraviolet photoelectron spectroscopy. This results show that the work function of orderly arrayed PbTe deposition is much lower than the disordered assemblies. Such change of the work function provides the possibility to tune it in a P-N section system. The change of the work function is attributed to the less surface roughness and easier electron escaping in the ordered structures.
