Transport and optical properties of heavily hole-doped semiconductors BaCu2Se2 and BaCu2Te2

Michael A. McGuire; Andrew F. May; David J. Singh; Mao Hua Du; Gerald E. Jellison

doi:10.1016/j.jssc.2011.08.021

Transport and optical properties of heavily hole-doped semiconductors BaCu₂Se₂ and BaCu₂Te₂

Michael A. McGuire, Andrew F. May, David J. Singh, Mao Hua Du, Gerald E. Jellison

Correlated Electron Materials

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

Experimental and theoretical studies of the electronic and optical properties of orthorhombic BaCu₂Se₂ and BaCu ₂Te₂ are reported. Experimental data include the electrical resistivity, Hall coefficient, Seebeck coefficient, thermal conductivity, and lattice constants for T≤300K, and optical transmission and diffuse reflectance data at room temperature. Nominally stoichiometric, polycrystalline samples form with hole concentrations inferred from Hall measurements of 2×10¹⁸ and 5×10¹⁹ cm ^-3 near room temperature for the selenide and telluride, respectively. The corresponding mobilities are near 15 cm² V ^-1 s^-1 for both materials. Optical measurements reveal a transition near 1.8 eV in BaCu₂Se₂, while no similar feature was observed for BaCu₂Te₂. First principles calculations indicate both materials are direct or nearly direct gap semiconductors with calculated gaps near 1.0 eV and 1.3 eV for the telluride and selenide, respectively, and predict weak absorption below about 2 eV. Transport properties calculated from the electronic structure are also presented.

Original language	English
Pages (from-to)	2744-2750
Number of pages	7
Journal	Journal of Solid State Chemistry
Volume	184
Issue number	10
DOIs	https://doi.org/10.1016/j.jssc.2011.08.021
State	Published - Oct 2011

Funding

Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy (experimental work and optical properties calculations) and the U.S. Department of Energy through the Office of Science, Materials Sciences and Engineering Division (electronic structure calculations).

Keywords

BaCuSe
BaCuTe
Band structure
Copper chalcogenide
Optical properties
Transport properties

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.jssc.2011.08.021

Cite this

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title = "Transport and optical properties of heavily hole-doped semiconductors BaCu2Se2 and BaCu2Te2",

abstract = "Experimental and theoretical studies of the electronic and optical properties of orthorhombic BaCu2Se2 and BaCu 2Te2 are reported. Experimental data include the electrical resistivity, Hall coefficient, Seebeck coefficient, thermal conductivity, and lattice constants for T≤300K, and optical transmission and diffuse reflectance data at room temperature. Nominally stoichiometric, polycrystalline samples form with hole concentrations inferred from Hall measurements of 2×1018 and 5×1019 cm -3 near room temperature for the selenide and telluride, respectively. The corresponding mobilities are near 15 cm2 V -1 s-1 for both materials. Optical measurements reveal a transition near 1.8 eV in BaCu2Se2, while no similar feature was observed for BaCu2Te2. First principles calculations indicate both materials are direct or nearly direct gap semiconductors with calculated gaps near 1.0 eV and 1.3 eV for the telluride and selenide, respectively, and predict weak absorption below about 2 eV. Transport properties calculated from the electronic structure are also presented.",

keywords = "BaCuSe, BaCuTe, Band structure, Copper chalcogenide, Optical properties, Transport properties",

author = "McGuire, {Michael A.} and May, {Andrew F.} and Singh, {David J.} and Du, {Mao Hua} and Jellison, {Gerald E.}",

year = "2011",

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T1 - Transport and optical properties of heavily hole-doped semiconductors BaCu2Se2 and BaCu2Te2

AU - McGuire, Michael A.

AU - May, Andrew F.

AU - Singh, David J.

AU - Du, Mao Hua

AU - Jellison, Gerald E.

PY - 2011/10

Y1 - 2011/10

N2 - Experimental and theoretical studies of the electronic and optical properties of orthorhombic BaCu2Se2 and BaCu 2Te2 are reported. Experimental data include the electrical resistivity, Hall coefficient, Seebeck coefficient, thermal conductivity, and lattice constants for T≤300K, and optical transmission and diffuse reflectance data at room temperature. Nominally stoichiometric, polycrystalline samples form with hole concentrations inferred from Hall measurements of 2×1018 and 5×1019 cm -3 near room temperature for the selenide and telluride, respectively. The corresponding mobilities are near 15 cm2 V -1 s-1 for both materials. Optical measurements reveal a transition near 1.8 eV in BaCu2Se2, while no similar feature was observed for BaCu2Te2. First principles calculations indicate both materials are direct or nearly direct gap semiconductors with calculated gaps near 1.0 eV and 1.3 eV for the telluride and selenide, respectively, and predict weak absorption below about 2 eV. Transport properties calculated from the electronic structure are also presented.

AB - Experimental and theoretical studies of the electronic and optical properties of orthorhombic BaCu2Se2 and BaCu 2Te2 are reported. Experimental data include the electrical resistivity, Hall coefficient, Seebeck coefficient, thermal conductivity, and lattice constants for T≤300K, and optical transmission and diffuse reflectance data at room temperature. Nominally stoichiometric, polycrystalline samples form with hole concentrations inferred from Hall measurements of 2×1018 and 5×1019 cm -3 near room temperature for the selenide and telluride, respectively. The corresponding mobilities are near 15 cm2 V -1 s-1 for both materials. Optical measurements reveal a transition near 1.8 eV in BaCu2Se2, while no similar feature was observed for BaCu2Te2. First principles calculations indicate both materials are direct or nearly direct gap semiconductors with calculated gaps near 1.0 eV and 1.3 eV for the telluride and selenide, respectively, and predict weak absorption below about 2 eV. Transport properties calculated from the electronic structure are also presented.

KW - BaCuSe

KW - BaCuTe

KW - Band structure

KW - Copper chalcogenide

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