Abstract
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.
Highlights
Alloying semiconductors is a well-established method in the past decades for tweaking semiconductor material properties such as energy bandgap and lattice constants for electronic and photonic device applications
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
The structural properties such as lattice constants and equilibrium volume of the β-Ga2(O1−xSex)3 materials can be obtained through inspection of the geometrically optimized β-Ga2(O1−xSex)3 supercell structures
Summary
Alloying semiconductors is a well-established method in the past decades for tweaking semiconductor material properties such as energy bandgap and lattice constants for electronic and photonic device applications. With proper incorporation of an amount of foreign elements into the host material, often the new compound will exhibit characteristics that are more suited to reach the desired performance in technological applications. Semiconductors such as SiGe, AlGaAs, InGaAs, InGaN, AlGaN, HgCdTe, and CdSe are heavily explored and have played a critical role in devices including solar cells, lasers, light emitting diodes, and photodetectors.. The InGaN alloy can be implemented as an active region material for blue light emission, leading to a highly efficient light emitting diode, which eventually stirred the solid-state lighting revolution in the past decade.
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