Liwei Shi

Hybrid density functional theory study of band gap tuning in AlN and GaN through equibiaxial strains

Structural transformation and the variation in the band gap of (0001) AlN and GaN films as a function of equibiaxial in-plane strain are studied using the HSE06 range-separated hybrid functional. Although AlN and GaN under strain share the same structural transition from wurtzite to a graphitelike phase, their electronic properties are significantly different. Both wurtzite and graphitelike AlN under strain can display either direct or indirect band structures, whereas the band gap of wurtzite GaN is always direct and graphitelike GaN always indirect. Furthermore, it is more difficult for AlN than GaN to obtain the graphitelike semi-metallic phase. Our results for GaN support the conclusions obtained from standard density functional theory [Dong et al., Appl. Phys. Lett. 96, 202106 (2010)]

Hybrid density functional theory studies of AlN and GaN under uniaxial strain

The structural stability, spontaneous polarization, piezoelectric response, and electronic structure of AlN and GaN under uniaxial strain along the [0001] direction are systematically investigated using HSE06 range-separated hybrid functionals. Our results exhibit interesting behavior. (i) AlN and GaN share the same structural transition from wurtzite to a graphite-like phase at very large compressive strains, similarly to other wurtzite semiconductors. Our calculations further reveal that this well-known phase transition is driven by the transverse-acoustic soft phonon mode associated with elastic instabilities. (ii) The applied tensile strain can either drastically suppress or strongly enhance the polarization and piezoelectricity, based on the value of the strain. Furthermore, large enhancements of polarization and piezoelectricity close to the phase-transition regions at large compressive strains are predicted, similar to those previously predicted in ferroelectric fields. Our calculations indicate that such colossal enhancements are strongly correlated to phase transitions when large atomic displacements are generated by external strains. (iii) Under the same strain, AlN and GaN have significantly different electronic properties: both wurtzite and graphite-like AlN always display direct band structures, while the the bandgap of wurtzite GaN is always direct and that of graphite-like GaN always indirect. Furthermore, the bandgap of graphite-like AlN is greatly enhanced by large compressive strain, but that of wurtzite GaN is not sensitive to compressive strain. Our results are drastically different from those for equibiaxial strain (Duan et al 2012 Appl. Phys. Lett. 100 022104).

Anomalous structural transformation, spontaneous polarization, piezoelectric response, and band structure of semiconductor aluminum nitride under hydrostatic pressure

Structural phase transition, spontaneous polarization, piezoelectric response, and band structure of aluminum nitride under hydrostatic pressure are systematically studied via first-principles calculations. The band structures are obtained from the HSE06 range-separated hybrid functional. Our calculated results exhibit interesting behaviors: (i) Just like the cases of uniaxial and in-plane strains, the material undergoes a structural transition from the equilibrium wurtzite phase to a pseudographitic h-MgO phase at large pressure. (ii) Although the new phase is nonpolar, the spontaneous polarization of wurtzite phase is greatly enhanced by pressure and reaches the maximum value at the phase transition. (iii) The appropriately applied pressure remarkably enhances the piezoelectric response for wurtzite phase, with the strongest behavior appearing at the phase transition. This is consistent, in that the wurtzite structure becomes markedly soft along the polar axis as pressure increases and similar to the st...

Synthesis and Characterization of Glomerate GaN Nanowires

Glomerate GaN nanowires were synthesized on Si(111) substrates by annealing sputtered Ga2O3/Co films under flowing ammonia at temperature of 950 °C. X-ray diffraction, scanning electron microscopy, high resolution transmission electron microscopy and Fourier transformed infrared spectra were used to characterize the morphology, crystallinity and microstructure of the as-synthesized samples. Our results show that the samples are of hexagonal wurtzite structure. For the majority of GaN nanowires, the length is up to tens of microns and the diameter is in the range of 50–200 nm. The growth process of the GaN nanowires is dominated by Co–Ga–N alloy mechanism.

Strain-induced structural, band-structure and piezoelectric evolutions in Al0.5Ga0.5N alloy

Structural phase transition, band structure, and piezoelectric response of Al0.5Ga0.5N alloy under uniaxial and biaxial strains are systematically investigated using first-principle calculations. The main findings are summarized as follows: (I) Although the wurtzite structure transforms to an intermediate graphite-like structure for both uniaxial and biaxial strains, the second-order phase transition is found for uniaxial strain and the first-order transition for biaxial strain. The transition is driven by the mechanical and dynamical instabilities for uniaxial strain, and by the mechanical instability for biaxial strain. (II) The wurtzite phase always remains the direct band structure, whereas the band gap of graphite-like phase is always indirect. The band gaps of wurtzite and graphite-like phases are greatly reduced by internal strains. (III) The drastic enhancements in piezoelectric response are observed near phase transition, which is attributed to the flat and shallow local energy minima associated ...

Phase transition and band-structure tuning in InN through uniaxial and biaxial strains.

The phase transitions and band structure of InN under uniaxial and biaxial strains are systematically investigated using first-principles calculations. The main findings are summarized as follows: (I) although graphite-like phases are observed for both types of strain, the phase transitions are drastically different: second order for uniaxial strain and first order for biaxial strain. Furthermore, the second-order transition is driven by elastic and dynamical instabilities, whereas the first-order transition is driven only by elastic instability. (II) The wurtzite bandgap is always direct and that of the graphite-like phase is always indirect. Furthermore, the wurtzite bandgap is drastically enhanced by compressive uniaxial strain but reduced by tensile uniaxial strain. However, both biaxial strains greatly reduce the bandgap and eventually the semi-metallic phases are achieved.

Comparing the effects of uniaxial and biaxial strains on the structural stability and electronic structure in wurtzite ZnS

Structural stability and electronic structure of wurtzite ZnS under uniaxial and biaxial strains are systematically studied using the HSE hybrid functional. The two types of strain display the markedly different influences on the structural and electronic properties: (I) The newly predicted graphite-like phase is observed at large compressive uniaxial strains, not at large tensile biaxial strains, which is attributed to the different elastic responses to uniaxial and biaxial strains. (II) The direct band structures are obtained in wurtzite ZnS under uniaxial and biaxial strains, whereas the indirect band gaps are only observed in graphite-like ZnS under large uniaxial strain. Our results are different from the widely accepted conclusion but are in good agreement with the available experimental data.

Phonon and Elastic Instabilities in Zincblende TlN under Hydrostatic Pressure from First Principles Calculations

The lattice dynamic and elastic instabilities of zincblende (ZB) thallium nitride (TlN) under hydrostatic pressure are extensively studied to reveal the physically driven mechanism of phase transition from the ZB to a rocksalt structure using pseudopotential plane-wave density functional calculations within the local density approximation. Our calculated results shows that both transverse acoustic phonon mode softening behavior and elastic instability are responsible for the pressure-induced structural phase transition in ZB TlN.

Pressure effects on structural, electronic, elastic and lattice dynamical properties of XSi2 (X=Cr, Mo, W) from first principles

First-principles calculations have been performed to study the structure, elastic and lattice dynamical properties of C40 XSi2 (X=Cr, Mo, W) under hydrostatic pressure. The obtained structural parameters are in line with existing experimental and theoretical data. The evolutions of fundamental bandgap energies, elastic moduli, IR absorption spectra with pressure have been investigated in detail. Our results indicate that the energy gaps of XSi2 (X=Cr, Mo, W) show different trends as the pressure increases. Larger BH/GH ratio and Poisson’s ratio are achieved with pressure, suggesting an improved ductility for XSi2 (X=Cr, Mo, W). Moreover, a large elastic anisotropy under pressure is exhibited in Young’s anisotropic factors. The infrared-active phonon frequencies exhibit substantial blueshifts under pressure.

Effects of hydrostatic pressure and biaxial strains on the elastic and electronic properties of t-C8B2N2

The effects of hydrostatic pressure and biaxial strains on the elastic and electronic properties of a superhard material t-C8B2N2 have been studied using first-principles calculations. The structure is proven to be mechanically and dynamically stable under the applied external forces. All the elastic constants (except C66) and elastic modulus increase (decrease) with increasing pressure and compressive (tensile) biaxial strain exx. A microscopic model is used to calculate the Vickers hardness of every single bond as well as the crystal. The hardness of t-C8B2N2 (64.7 GPa) exceeds that of c-BN (62 GPa) and increases obviously by employing pressure and compressive exx. Furthermore, the Debye temperature and anisotropy of sound velocities for t-C8B2N2 have been discussed. t-C8B2N2 undergoes an indirect to direct bandgap transition when exx > 2%; however, the indirect bandgap character of the material remains under pressure.The effects of hydrostatic pressure and biaxial strains on the elastic and electronic properties of a superhard material t-C8B2N2 have been studied using first-principles calculations. The structure is proven to be mechanically and dynamically stable under the applied external forces. All the elastic constants (except C66) and elastic modulus increase (decrease) with increasing pressure and compressive (tensile) biaxial strain exx. A microscopic model is used to calculate the Vickers hardness of every single bond as well as the crystal. The hardness of t-C8B2N2 (64.7 GPa) exceeds that of c-BN (62 GPa) and increases obviously by employing pressure and compressive exx. Furthermore, the Debye temperature and anisotropy of sound velocities for t-C8B2N2 have been discussed. t-C8B2N2 undergoes an indirect to direct bandgap transition when exx > 2%; however, the indirect bandgap character of the material remains under pressure.