Band shift of 2D transition-metal dichalcogenide alloys: size and composition effects
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We have grown the compound semiconductor ZnO1—xSex by MBE. A decrease in bandgap energy with increasing Se composition x was observed and a large bowing parameter of 12.7 ± 1.6 eV was measured. This indicates the possibility of bandgap bowing in the ZnO1—xSex compound system and may open up new bandgap control techniques that allow bandgap changes to be made with small lattice mismatch.
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We report on bandgap bowing parameters for wurtzite and cubic MgZnO alloys from a study of high quality and single phase films in all Mg content range. The Mg contents in the MgZnO films were accurately determined using the energy dispersive spectrometer and X-ray photoelectron spectroscopy (XPS). The measurement of bandgap energies by examining the onset of inelastic energy loss in core-level atomic spectra from XPS is proved to be valid for determining the bandgap of MgZnO films. The dependence of the energy bandgap on Mg content is found to deviate downwards from linearity. Fitting of the bandgap data resulted in two bowing parameters of 2.01 ± 0.04 eV and 1.48 ± 0.11 eV corresponding to wurtzite and cubic MgZnO films, respectively.
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A Mg composition-dependent blueshift has been studied in MgxZn1−xO alloys deposited on 6H-SiC(0001) substrates. The localized exciton energy in MgxZn1−xO alloys for x∼0.3 was blueshifted in the range 212–248 meV. The large negative bowing parameter was estimated in MgxZn1−xO alloys to be 4.72±0.84 eV. This large bandgap bowing emphasizes the Stokes shift, which has been attributed to the existence of spontaneous polarization effects due to the polar growth of MgxZn1−xO/SiC heterostructure and local compositional inhomogeneity.
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The band-gap energy and band-gap bowing parameter of the wurtzite AlInN alloys are investigated numerically with the CASTEP simulation program. The simulation results suggest that the unstrained band-gap bowing parameter of the wurtzite AlInN alloys is b=3.326 ±0.072 eV. The simulation results also show that the width of the AlxIn1-xN top valence band at the Γ point has a maximum value of about 6.57 eV when the aluminum composition is near 0.53. A summary of the band-gap energies, the width of the top valence band at the Γ point, and the band-gap energy versus lattice constant relationship of the ternary InxGa1-xN alloys, AlxGa1-xN alloys, and AlxIn1-xN alloys is also provided.
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III-nitride alloys continue to drive advances in electronic and optoelectronic devices. Recently, boron-containing nitride alloys have been explored with the goal of expanding the range of applications. Using first-principles calculations with a hybrid functional, we study the electronic structure of wurtzite BGaN alloys. Strong bandgap bowing is observed, with a concentration-dependent bowing parameter. Due to the strong bandgap bowing, the fundamental bandgap in strain-free alloys is effectively unchanged for the lowest B concentrations. A crossover from a direct to an indirect bandgap occurs for B concentrations greater than 50%.
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The band gap energies of zinc-blende InNxAs1-x alloy as a function of its nitrogen composition have been calculated using the density functional theory. The results agree well with those obtained from experimental results. The minimum band gap energy of InNxAs1-x alloy obtained is 70 meV at its N composition of 0.45. The band gap bowing coefficient of InNxAs1-x alloy is obtained from the curve fitting of the simulated band gap energy versus the nitrogen composition, x. The band gap bowing coefficient of zinc-blende InNxAs1-x alloy is found to be 2.072 ± 0.236 eV. The energy band gap for InN is also correctly predicted from this calculation.
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The band-gap bowing parameters of unstrained zincblende ternary III–nitride alloys are investigated numerically with the CASTEP simulation program. Direct and indirect band-gap bowing parameters of 1.379 eV and 1.672 eV for InxGa1-xN, 0.755 eV and 0.296 eV for AlxGa1-xN, and 2.729 eV and 3.624 eV for AlxIn1-xN are obtained. Simulation results show that the direct band-gap energy is always smaller than its indirect counterpart for InxGa1-xN, indicating that the zincblende InxGa1-xN is a direct band-gap semiconductor. There is a direct-indirect crossover near x=0.571 for AlxGa1-xN, and x=0.244 for AlxIn1-xN. The relationship between band-gap energy and lattice constant for zincblende InxGa1-xN, AlxGa1-xN, and AlxIn1-xN is also provided.
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We have grown the compound semiconductor ZnO1—xSex by MBE. A decrease in bandgap energy with increasing Se composition x was observed and a large bowing parameter of 12.7 ± 1.6 eV was measured. This indicates the possibility of bandgap bowing in the ZnO1—xSex compound system and may open up new bandgap control techniques that allow bandgap changes to be made with small lattice mismatch.
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