典型文献
Ab Initio Nonadiabatic Dynamics of Semiconductor Materials via Surface Hopping Method
文献摘要：
Photoinduced carrier dynamic processes are without doubt the main driving force respon-sible for the efficient perfor-mance of semiconductor nano-materials in applications like photoconversion and photon-ics.Nevertheless,establishing theoretical insights into these processes is computationally challenging owing to the multi-ple factors involved in the pro-cesses,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 semicon-ductor 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 state-of-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.
文献关键词：
中图分类号：
作者姓名：
Yuli Lei;Haibo Ma;Luis Vasquez
作者机构：
School of Chemistry and Chemical Engineering,Nanjing University,Nanjing 210023,China
文献出处：
引用格式：
[1]Yuli Lei;Haibo Ma;Luis Vasquez-.Ab Initio Nonadiabatic Dynamics of Semiconductor Materials via Surface Hopping Method)[J].化学物理学报（英文版）,2022(01):16-37
A类：
Initio,mighty
B类：
Ab,Nonadiabatic,Dynamics,Semiconductor,Materials,via,Surface,Hopping,Method,Photoinduced,carrier,processes,without,doubt,main,driving,force,respon,sible,efficient,mance,semiconductor,applications,like,photoconversion,photon,Nevertheless,establishing,theoretical,insights,into,these,computationally,challenging,owing,multi,factors,involved,namely,reaction,rate,surface,area,composition,etc,Modelling,photoinduced,can,performed,nonadiabatic,molecular,dynamics,NA,MD,methods,which,specifically,designed,solve,dependent,Schrodinger,equation,inclusion,couplings,Among,hopping,have,been,proven,tool,mimic,competitive,nanomaterials,worth,noticing,feature,its,exceptional,balance,between,accuracy,cost,Consequently,choice,modelling,ultrafast,more,phenomena,charge,separation,Janus,transition,metal,dichalcogenides,van,Waals,heterojunction,Covering,latest,state,art,numerical,simulations,along,experimental,results,field,this,review,aims,provide,basic,understanding,tight,relation,their,properties,Special,stress,emerging,techniques,By,highlighting,challenge,imposed,by,new,depict,creative,approaches,including,level,electronic,structure,systems,complexity
AB值：
0.61007
相似文献
机标中图分类号，由域田数据科技根据网络公开资料自动分析生成，仅供学习研究参考。
