Shallow halogen vacancies in halide optoelectronic materials

Shi, Hongliang; Du, Mao -Hua

doi:10.1103/PhysRevB.90.174103

Title: Shallow halogen vacancies in halide optoelectronic materials

Journal Article · Wed Nov 05 00:00:00 EST 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.174103· OSTI ID:1185671

Shi, Hongliang ^[1]; Du, Mao -Hua ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

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., CH₃NH₃PbI₃ and TlBr. Both CH₃NH₃PbI₃ 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., CH₃NH₃PbI₃, CH₃NH₃SnI₃ (photovoltaic materials), TlBr, and CsPbBr₃, (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 ns² ions both play important roles in creating shallow V_H in halides such as CH₃NH₃PbI₃, CH₃NH₃SnI₃, 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 long 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. Furthermore, the results of this paper provide insight and guidance to identifying halides with shallow V_H as good electronic and optoelectronic materials.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Department of Homeland Security (DHS)

Grant/Contract Number:: AC05-00OR22725; HSHQDC-14-R-B0009

OSTI ID:: 1185671

Alternate ID(s):: OSTI ID: 1180339

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 17; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 111 works

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