How the Structures and Properties of Two-Dimensional Layered Perovskites MAPbI3 and CsPbI3 Vary with

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:ytm_2009
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  This work aims to explore the intrinsic properties of two-dimensional(2D)-layered perovskites,(PEA)2PbI4(N)and Cs2PbI4(N),and demonstrating how their structures and properties vary with N.The results reveal that both(PEA)2PbI4(N)and Cs2PbI4(N)are direct bandgap semiconductors,their band/optical gaps and exciton-binding energies vary linearly with 1/N at N ≥ 3,and the effective masses slowly vary with N.
其他文献
基于轨迹的从头算非绝热分子动力学模拟已经用于研究涉及圆锥交叉的光异构和光反应过程,最近它被拓展至研究系间窜越过程.我们发展了基于轨迹无需考虑非绝热耦合的从头算非绝热分子动力学模拟的方法,而且已经应用到多个态的偶氮苯光异构反应.
会议
Na-ion batteries(NIBs)are highly-regarded alternative of Li-ion batteries(LIBs)for large-scale grid storage,due to the unlimited sodium sources.The key parameter to evaluate the performance of NIBs fo
会议
The first experimental examples of Diels–Alder(DA)reactions of diazo compounds as heterodienophiles with dienes have been studied with density functional theory(DFT)using the M06-2X functional.
Damped harmonic osc illators are ut ilized to calculate Franck-Condon factors within displaced harmonic oscillator approximat ion.This is practically done by scaling unper turbed Hess ian matr ix that
Phosphorene have attracted great attention owing to its fascinating properties.However,the phosphorus has a trouble of degradation due to lightillumination,oxygen,and water.
会议
According to the classic concept of Gilbert Lewis,one can define a Lewis base that takes advantage of a doubly occupied orbital for a chemical reaction,while an Lewis acid that uses an empty orbital f
为探索四唑类化合物N-脱氢偶联的最佳溶剂,预测反应可能发生的位点,用Material Studio 7.0 中的Dmol3 模块进行理论计算,表明了四唑环的2NH 键较之1NH 更易进行偶联反应,且亲核试剂易从远H侧攻击四唑环.同时,DMSO 对四唑的脱氢偶联有显著的促进作用.
The IR(IR)spectrum of the amide I band Has been widely used to analyze peptides and protein.The scientists used to build amide I frequency maps for protein backbone and side chain groups in the past.N
The magnetic properties of organometallic molecule can be well controlled by the surrounding environment in nanoscale devices.In this work,tip tuned magnetic anisotropy of individual FeOEP molecule ab
The charge carrier mobilities and singlet fission(SF)dynamic process in newly synthesized three thienoquinoidal compounds(ThBF,TThBF and BThBF)are theoretically characterized by combining time-depende