Semiempirical tight-binding modelling of III-N-based heterostructures

Gürel, H. Hakan; Akıncı, Özden; Ünlü, Hilmi

doi:10.1016/j.spmi.2006.07.033

Cited by 9 publications

(3 citation statements)

References 13 publications

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“…The energy minima occurs at the values of a 0 = 5.371, 5.632 and 6.198 Å for ZnS, ZnSe and ZnTe, respectively. Our results are very close to other calculated values [31][32][33][34][35][36][37]. Also the calculated lattice constants agree well with the experimental values of 5.412, 5.667 and 6.103 Å, respectively, with the maximal error of 1.53%.…”

Section: Structural Propertiessupporting

confidence: 90%

First-principles calculations of the structural, phonon and thermal properties of ZnX (X = S, Se,Te) chalcogenides

et al. 2014

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Zinc chalcogenides, ZnX (X = S, Se and Te), are investigated with the full-potential linearaugmented plane wave method within the framework of the density functional theory for their structural, phonon and thermal properties. We consider the generalized gradient approximation for the purpose of exchange-correlation energy determination. Murnaghan's equation of state is used for volume optimization by minimizing the total energy with respect to the unit cell volume. The elastic constants are calculated to examine the crystal structure stability, binding properties and bond character of zinc chalcogenides. By means of frozen-phonon method within the harmonic approximation, we work out phonon dispersion, lattice dynamics and thermal properties of ZnX compounds. The phonon frequencies in the first Brillouin zone, at the zone centre (Γ) and at the zone boundary (X or L) are estimated. The calculated lattice parameters and thermal parameters are in good agreement with other theoretical calculations as well as with the available experimental data.

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Section: Structural Propertiessupporting

confidence: 90%

First-principles calculations of the structural, phonon and thermal properties of ZnX (X = S, Se,Te) chalcogenides

et al. 2014

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“…However, a even more precise calculation can be done within the state-of-art quasiparticle calculation based on the GW approximation [17] There are few TB parameters published in the literature for the compounds considered here. In the work of Gürel and collaborators [18], the authors use sp 3 s * basis set with orbital interaction up to second neighbors, but only the hoppings between second neighbors p orbitals are considered, all the others being set to zero. However, the authors in the paper not present a comparison between the resulting bands with bands calculated with other methods: just the energies in the high-symmetry points of the BZ are presented.…”

Section: Discussionmentioning

confidence: 99%

Orthogonal and Non-Orthogonal Tight Binding Parameters for III–V Semiconductors Nitrides

Sotero-Martins¹,

Fellows²

2016

Braz J Phys

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A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two kinds of atomic basis set are considered: (i ) the orthogonal sp 3 s * with interaction up to second neighbors and (ii ) a spd non-orthogonal set, with the Hamiltonian matrix elements calculated within the Extended Hückel Theory (EHT) prescriptions. For the non-orthogonal method, TB parameters are given for both zincblend and wurtzite crystalline structures.

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“…Many attempts have been made to understand the effect of strain from theoretical perspectives. The electronic properties of semiconductor materials have been previously analyzed by: (a) empirical or semiempirical methods such as the local/nonlocal empirical pseudopotential method [63][64][65][66][67][68][69][70][71], the semi-empirical tight-binding method [72][73][74][75][76][77][78][79][80][81][82][83][84], the k • p method [85][86][87][88][89][90]; or by (b) first-principles methods [91][92][93][94][95][96][97][98] such as density functional theory (DFT) [91,[99][100][101][102][103][104]. Although empirical and semi-empirical methods are computationally efficient and often easy to apply, they rely on many empirical fitting parameters.…”

Section: Introductionmentioning

confidence: 99%

Systematic strain-induced bandgap tuning in binary III–V semiconductors from density functional theory

Badal

Tonner

2023

Phys. Scr.

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The modification of the nature and size of bandgaps for III-V semiconductors is of strong interest for optoelectronic applications. Strain can be used to systematically tune the bandgap over a wide range of values and induce indirect-to-direct (IDT), direct-to-indirect (DIT), and other changes in bandgap nature. Here, we establish a predictive first-principles approach, based on density functional theory, to analyze the effect of uniaxial, biaxial, and isotropic strain on the bandgap. We show that systematic variation is possible. For GaAs, DITs were observed at 1.52% isotropic compressive strain and 3.52% tensile strain, while for GaP an IDT was found at 2.63% isotropic tensile strain. We additionally propose a strategy for the realization of direct-indirect transition by combining biaxial strain with uniaxial strain. Further transition points were identified for strained GaSb, InP, InAs, and InSb and compared to the elemental semiconductor silicon. Our analyses thus provide a systematic and predictive approach to strain-induced bandgap tuning in binary III-V semiconductors.

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Semiempirical tight-binding modelling of III-N-based heterostructures

Cited by 9 publications

References 13 publications

First-principles calculations of the structural, phonon and thermal properties of ZnX (X = S, Se,Te) chalcogenides

First-principles calculations of the structural, phonon and thermal properties of ZnX (X = S, Se,Te) chalcogenides

Orthogonal and Non-Orthogonal Tight Binding Parameters for III–V Semiconductors Nitrides

Systematic strain-induced bandgap tuning in binary III–V semiconductors from density functional theory

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