Structural and electronic properties of dilute-selenide gallium oxide
First-principles density functional theory is applied to investigate the electronic and structural properties of dilute-Se β-Ga2(O1−xSex)3 alloys with the Se-content ranging from 0% to 16.67%. The findings showed that the addition of Se has significant effect on the β-Ga2O3 alloy properties. The equ...
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doaj-b30f56c47b4542a7aa7a00510cbdb74a2020-11-24T21:22:25ZengAIP Publishing LLCAIP Advances2158-32262019-12-01912125204125204-610.1063/1.5128675Structural and electronic properties of dilute-selenide gallium oxideXiaoli Liu0Chee-Keong Tan1Department of Electrical and Computer Engineering, Clarkson University, Potsdam, New York 13699, USADepartment of Electrical and Computer Engineering, Clarkson University, Potsdam, New York 13699, USAFirst-principles density functional theory is applied to investigate the electronic and structural properties of dilute-Se β-Ga2(O1−xSex)3 alloys with the Se-content ranging from 0% to 16.67%. The findings showed that the addition of Se has significant effect on the β-Ga2O3 alloy properties. The equilibrium volume and lattice parameters of β-Ga2(O1−xSex)3 alloys are presented, showing a general expansion with increasing Se-content. Further analysis indicates the expansion rate in the c (001) direction is much larger than that in the a and b directions, in which the information provides important guidance for the manufacturing of the β-Ga2(O1−xSex)3/Ga2O3-based material. From our analysis of the band structures, the β-Ga2(O1−xSex)3 alloys exhibit indirect bandgap property with the bandgap energy decreasing dramatically from 4.868 eV to 2.759 eV. The wavelength derived from the direct bandgap energy covers a regime from 255 nm to 475 nm, implying the potential of β-Ga2(O1−xSex)3 alloys in an ultraviolet photodetector and visible light applications. In addition, electron effective masses are calculated and presented for the β-Ga2(O1−xSex)3 alloys, in which the electron effective mass reduces as the Se-content increases. As a part of a highly mismatched alloy semiconductor class, dilute-Se Ga2(O1−xSex)3 is discussed for the first time with no prior literature in our work, and our findings indicate the potential implementation of GaOSe alloys for electronic and optoelectronic device applications.http://dx.doi.org/10.1063/1.5128675 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Xiaoli Liu Chee-Keong Tan |
spellingShingle |
Xiaoli Liu Chee-Keong Tan Structural and electronic properties of dilute-selenide gallium oxide AIP Advances |
author_facet |
Xiaoli Liu Chee-Keong Tan |
author_sort |
Xiaoli Liu |
title |
Structural and electronic properties of dilute-selenide gallium oxide |
title_short |
Structural and electronic properties of dilute-selenide gallium oxide |
title_full |
Structural and electronic properties of dilute-selenide gallium oxide |
title_fullStr |
Structural and electronic properties of dilute-selenide gallium oxide |
title_full_unstemmed |
Structural and electronic properties of dilute-selenide gallium oxide |
title_sort |
structural and electronic properties of dilute-selenide gallium oxide |
publisher |
AIP Publishing LLC |
series |
AIP Advances |
issn |
2158-3226 |
publishDate |
2019-12-01 |
description |
First-principles density functional theory is applied to investigate the electronic and structural properties of dilute-Se β-Ga2(O1−xSex)3 alloys with the Se-content ranging from 0% to 16.67%. The findings showed that the addition of Se has significant effect on the β-Ga2O3 alloy properties. The equilibrium volume and lattice parameters of β-Ga2(O1−xSex)3 alloys are presented, showing a general expansion with increasing Se-content. Further analysis indicates the expansion rate in the c (001) direction is much larger than that in the a and b directions, in which the information provides important guidance for the manufacturing of the β-Ga2(O1−xSex)3/Ga2O3-based material. From our analysis of the band structures, the β-Ga2(O1−xSex)3 alloys exhibit indirect bandgap property with the bandgap energy decreasing dramatically from 4.868 eV to 2.759 eV. The wavelength derived from the direct bandgap energy covers a regime from 255 nm to 475 nm, implying the potential of β-Ga2(O1−xSex)3 alloys in an ultraviolet photodetector and visible light applications. In addition, electron effective masses are calculated and presented for the β-Ga2(O1−xSex)3 alloys, in which the electron effective mass reduces as the Se-content increases. As a part of a highly mismatched alloy semiconductor class, dilute-Se Ga2(O1−xSex)3 is discussed for the first time with no prior literature in our work, and our findings indicate the potential implementation of GaOSe alloys for electronic and optoelectronic device applications. |
url |
http://dx.doi.org/10.1063/1.5128675 |
work_keys_str_mv |
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