Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles

Li, Yuwei; Sun, Jifeng; Singh, David J.

doi:10.1103/PhysRevMaterials.2.035003

Title: Optical and electronic properties of doped $p$ -type CuI: Explanation of transparent conductivity from first principles

Journal Article · Mon Mar 26 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.035003· OSTI ID:1430646

Li, Yuwei ^[1]; Sun, Jifeng ^[1]; Singh, David J. ^[1]

Univ. of Missouri, Columbia, MO (United States). Department of Physics and Astronomy

In this paper, we report the properties of the reported transparent conductor CuI, including the effect of heavy p-type doping. The results, based on first-principles calculations, include an analysis of the electronic structure and calculations of optical and dielectric properties. We find that the origin of the favorable transparent conducting behavior lies in the absence in the visible of strong interband transitions between deeper valence bands and states at the valence-band maximum that become empty with p-type doping. Instead, strong interband transitions to the valence-band maximum are concentrated in the infrared with energies below 1.3 eV. This is contrast to the valence bands of many wide-band-gapmaterials. Turning to the mobility,we find that the states at the valence-band maximum are relatively dispersive. This originates from their antibonding Cu d–I p character. We find a modest enhancement of the Born effective charges relative to nominal values, leading to a dielectric constant ε(0) = 6.3. This is sufficiently large to reduce ionized impurity scattering, leading to the expectation that the properties of CuI can still be significantly improved through sample quality.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001299; FG02-09ER46577

OSTI ID:: 1430646

Alternate ID(s):: OSTI ID: 1429573

Journal Information:: Physical Review Materials, Vol. 2, Issue 3; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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