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Title: Quasiparticle band structure and optical properties of rutile GeO 2, an ultra-wide-band-gap semiconductor

Abstract

Rutile GeO 2 is a visible and near-ultraviolet-transparent oxide that has not been researched for semiconducting applications in electronic and optoelectronic devices. We explore the electronic and optical properties of rutile GeO 2 with first-principles calculations based on density functional theory and many-body perturbation theory. Our band-structure calculations indicate a dipole-forbidden direct bandgap at Γ with an energy of 4.44 eV and effective masses equal to m* e⟂ = 0.43 m 0, m* e∥ = 0.23 m 0, m* h⟂ = 1.28 m 0, and m* h∥ = 1.74 m 0. In contrast to the self-trapped hole polarons by lattice distortions in other wide-bandgap oxides that reduce the hole mobility, holes in rutile GeO 2 are delocalized due to their small effective mass. The first allowed optical transitions at Γ occur at 5.04 eV ($$\vec{E}$$⟂$$\vec{c}$$) and 6.65 eV ($$\vec{E}$$∥$$\vec{c}$$). Furthermore, we evaluate the optical absorption coefficient and refractive index along both crystallographic directions. Our estimates for the exciton binding energies using the Bohr model are close to the reported experimental value. The ultrawide-bandgap and light carrier effective masses of rutile GeO 2, coupled with its optical transparency in the visible and near UV, are promising for applications in UV-transparent conductors and solar-blind photodetectors.

Authors:
 [1];  [1]; ORCiD logo [1]
  1. Univ. of Michigan, Ann Arbor, MI (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1577607
Alternate Identifier(s):
OSTI ID: 1558713
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 126; Journal Issue: 8; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Mengle, Kelsey A., Chae, Sieun, and Kioupakis, Emmanouil. Quasiparticle band structure and optical properties of rutile GeO2, an ultra-wide-band-gap semiconductor. United States: N. p., 2019. Web. doi:10.1063/1.5111318.
Mengle, Kelsey A., Chae, Sieun, & Kioupakis, Emmanouil. Quasiparticle band structure and optical properties of rutile GeO2, an ultra-wide-band-gap semiconductor. United States. doi:10.1063/1.5111318.
Mengle, Kelsey A., Chae, Sieun, and Kioupakis, Emmanouil. Fri . "Quasiparticle band structure and optical properties of rutile GeO2, an ultra-wide-band-gap semiconductor". United States. doi:10.1063/1.5111318. https://www.osti.gov/servlets/purl/1577607.
@article{osti_1577607,
title = {Quasiparticle band structure and optical properties of rutile GeO2, an ultra-wide-band-gap semiconductor},
author = {Mengle, Kelsey A. and Chae, Sieun and Kioupakis, Emmanouil},
abstractNote = {Rutile GeO2 is a visible and near-ultraviolet-transparent oxide that has not been researched for semiconducting applications in electronic and optoelectronic devices. We explore the electronic and optical properties of rutile GeO2 with first-principles calculations based on density functional theory and many-body perturbation theory. Our band-structure calculations indicate a dipole-forbidden direct bandgap at Γ with an energy of 4.44 eV and effective masses equal to m*e⟂ = 0.43 m0, m*e∥ = 0.23 m0, m*h⟂ = 1.28 m0, and m*h∥ = 1.74 m0. In contrast to the self-trapped hole polarons by lattice distortions in other wide-bandgap oxides that reduce the hole mobility, holes in rutile GeO2 are delocalized due to their small effective mass. The first allowed optical transitions at Γ occur at 5.04 eV ($\vec{E}$⟂$\vec{c}$) and 6.65 eV ($\vec{E}$∥$\vec{c}$). Furthermore, we evaluate the optical absorption coefficient and refractive index along both crystallographic directions. Our estimates for the exciton binding energies using the Bohr model are close to the reported experimental value. The ultrawide-bandgap and light carrier effective masses of rutile GeO2, coupled with its optical transparency in the visible and near UV, are promising for applications in UV-transparent conductors and solar-blind photodetectors.},
doi = {10.1063/1.5111318},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 8,
volume = 126,
place = {United States},
year = {2019},
month = {8}
}

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