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Shallow halogen vacancies in halide optoelectronic materials

机译：卤化物光电材料中的浅卤素空位

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摘要

Halogen vacancies (V_H) are usually deep color centers (F centers) in halides and can act as major electron traps or recombination centers. The deep V_H contributes to the typically poor carrier transport properties in halides. However, several halides have recently emerged as excellent optoelectronic materials, e.g., CH_3NH_3PbI_3 and TlBr. Both CH_3NH_3PbI_3 and TlBr have been found to have shallow V_H, in contrast to commonly seen deep V_H in halides. In this paper, several halide optoelectronic materials, i.e., CH_3NH_3PbI_3, CH_3NH_3SnI_3 (photovoltaic materials), TlBr, and CsPbBr_3 (gamma-ray detection materials) are studied to understand the material chemistry and structure that determine whether V_H is a shallow or deep defect in a halide material. It is found that crystal structure and chemistry of ns~2 ions both play important roles in creating shallow V_H in halides such as CH_3NH_3PbI_3, CH_3NH_3SnI_3, and TlBr. The key to identifying halides with shallow V_H is to find the right crystal structures and compounds that suppress cation orbital hybridization at V_H, such as those with large cation-cation distances and low anion coordination numbers and those with crystal symmetry that prevents strong hybridization of cation dangling bond orbitals at V_H . The results of this paper provide insight and guidance to identifying halides with shallow V_H as good electronic and optoelectronic materials.
机译：卤素空位（V_H）通常是卤化物中的深色中心（F中心），可以充当主要的电子陷阱或复合中心。较深的V_H有助于卤化物中通常较差的载流子传输性能。然而，最近出现了几种卤化物作为优异的光电材料，例如CH_3NH_3PbI_3和TlBr。已发现CH_3NH_3PbI_3和TlBr均具有浅V_H，这与卤化物中常见的深V_H相反。本文研究了几种卤化物光电材料，即CH_3NH_3PbI_3，CH_3NH_3SnI_3（光伏材料），TlBr和CsPbBr_3（伽马射线检测材料），以了解确定V_H是浅缺陷还是深缺陷的材料化学和结构。卤化物材料。已发现ns〜2离子的晶体结构和化学性质在形成卤化物（例如CH_3NH_3PbI_3，CH_3NH_3SnI_3和TlBr）中的浅V_H中都起着重要作用。识别具有浅V_H卤化物的关键是找到正确的晶体结构和化合物，以抑制V_H处的阳离子轨道杂化，例如那些阳离子-阳离子距离大且阴离子配位数低的化合物以及那些晶体对称性妨碍阳离子强杂交的化合物。 V_H处的悬空键轨道。本文的结果为鉴定具有浅V_H的卤化物作为良好的电子和光电材料提供了见识和指导。

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  • 来源
    《Physical review》 |2014年第17期|174103.1-174103.6|共6页
  • 作者

    Hongliang Shi; Mao-Hua Du;

  • 作者单位

    Materials Science & Technology Division and Center for Radiation Detection Materials and Systems, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA;

    Materials Science & Technology Division and Center for Radiation Detection Materials and Systems, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA;

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  • 关键词

    theories and models of crystal defects; other nonmetals;

    机译：晶体缺陷的理论和模型;其他非金属;

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