Small Polaron in TiO2

来源 :第十九届全国凝聚态理论与统计物理学术会议 | 被引量 : 0次 | 上传用户:l7610237
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  We performed density functional theory calculations (PBE-U) to investigate the nature of the pelaronic states in rutile TiO2.Our calculations confirm that small polaron exists in rutile TiO2 in various claculation models,in agreement with previous studies[1-2].The polarons effect on TiO2 d-d transition as variance of temperature was investigated.The dynamical properties of polaron state in TiO2 such as formation,diffuse and recombination were investigated by adopting different simulation methods.Polaron in rutile TiO2 forms after excitons were stimulated which usually takes 60 ps[3]and the NAMD method was adopted to handle the simulation of decay time.DFT based MD simulations were used to get the thermal diffuse barrier for polaron migration.For polaron recombination,local hole was imported by element substitute doping then high temperature MD simulation to get its recombination timescale.
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