Quasiparticle band structure and optical properties of rutile GeO2, an ultra-wide-band-gap semiconductor
Abstract
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.
- Authors:
-
- Univ. of Michigan, Ann Arbor, MI (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (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. https://doi.org/10.1063/1.5111318
Mengle, Kelsey A., Chae, Sieun, and Kioupakis, Emmanouil. 2019.
"Quasiparticle band structure and optical properties of rutile GeO2, an ultra-wide-band-gap semiconductor". United States. https://doi.org/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},
url = {https://www.osti.gov/biblio/1577607},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 8,
volume = 126,
place = {United States},
year = {Fri Aug 23 00:00:00 EDT 2019},
month = {Fri Aug 23 00:00:00 EDT 2019}
}
Web of Science
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