<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>LDA</mml:mtext><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:mrow></mml:math>and tight-binding electronic structure of InN nanowires

Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE) either rely heavily on experimental data (i.e., semi-empirical), or utilize simplifying assumptions, such as the constant relaxation time approximation (BTE-cRTA). While these models offer valuable physical insights and accurate calculations of transport properties in some cases, they often lack sufficient accuracy -particularly in capturing the correct trends with temperature and carrier concentration. We present here a transport model for calculating low-field electrical drift mobility and Seebeck coefficient of n-type semiconductors, by explicitly considering relevant physical phenomena (i.e. elastic and inelastic scattering mechanisms). We first rewrite expressions for the rates of elastic scattering mechanisms, in terms of ab initio properties, such as the band structure, density of states, and polar optical phonon frequency.We then solve the linear BTE to obtain the perturbation to the electron distribution -resulting from the dominant scattering mechanisms -and use this to calculate the overall mobility and Seebeck coefficient. Using our model, we accurately calculate electrical transport properties of the compound n-type semiconductors, GaAs and InN, over various ranges of temperature and carrier concentration. Our fully predictive model provides high accuracy when compared to experimental measurements on both GaAs and InN, and vastly outperforms both semi-empirical models and the BTE-cRTA. Therefore, we assert that this approach represents a first step towards a fully ab initio carrier transport model that is valid in all compound semiconductors. 73.61.Ey, 71.20.Nr

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“…We have also calculated a GGA+U 48 band structure, with U values taken from the published literature 49,50 , as shown in Figure 1. (Table III).…”

Section: A Ab Initio Calculated Parameter Inputs To the Transport Modelmentioning

confidence: 99%

Ab initioelectronic transport model with explicit solution to the linearized Boltzmann transport equation

Faghaninia

Ager

2015

Phys. Rev. B

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“…Thus, tight-binding calculations should be compared with GW calculations or with confinement energy, as done in Ref. [30]. We now turn to the analysis of the VB electronic structure.…”

Section: Gan Nanowiresmentioning

confidence: 99%

“…Specifically, the empirical tight-binding method has shown to describe accurately nanostructures within reasonable computational costs. [27,28,29,30] In this work, we present a comparative study of the electronic and optical properties of GaN and AlN nanowires, implementing the tight-binding model as described in Refs. [31] and [32].…”

Section: Introductionmentioning

confidence: 99%

Anisotropic optical response of GaN and AlN nanowires

Molina-Sánchez¹,

García‐Cristóbal²

2012

J. Phys.: Condens. Matter

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Abstract. We present a theoretical study of the electronic structure and optical properties of free-standing GaN and AlN nanowires. We have implemented the empirical tight-binding method, with an orbital basis sp 3 , that includes the spin-orbit interaction. The passivation of the dangling bonds at the free surfaces is also studied together with the effects on the nanowire electronic structure. For both GaN and AlN nanowires, we have found a remarkable anisotropy of the optical absorption when the light polarization changes, showing in the case of GaN a dependence on the nanowire size.

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“…To do so, a parabolic anisotropic band has been assumed ͑effective masses m v,ʈ ‫ء‬ = 1.85, m v,Ќ ‫ء‬ = 2.8͒, 38 whose edge varies locally due to the presence of the electrostatic potential induced by the electron distribution: E v − e͑r͒. Ionized acceptor states are not considered because their relative low density when compared with that of the valence band.…”

Section: Theoretical Modelmentioning

confidence: 99%

Inhomogeneous free-electron distribution in InN nanowires: Photoluminescence excitation experiments

et al. 2010

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Photoluminescence excitation ͑PLE͒ spectra have been measured for a set of self-assembled InN nanowires ͑NWs͒ and a high-crystalline quality InN layer grown by molecular-beam epitaxy. The PLE experimental lineshapes have been reproduced by a self-consistent calculation of the absorption in a cylindrical InN NW. The differences in the PLE spectra can be accounted for the inhomogeneous electron distribution within the NWs caused by a bulk donor concentration ͑N D + ͒ and a two-dimensional density of ionized surface states ͑N ss + ͒.For NW radii larger than 30 nm, N D + and N ss + modify the absorption edge and the lineshape, respectively, and can be determined from the comparison with the experimental data.

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LDA+Uand tight-binding electronic structure of InN nanowires

Cited by 19 publications

References 42 publications

Ab initioelectronic transport model with explicit solution to the linearized Boltzmann transport equation

Ab initioelectronic transport model with explicit solution to the linearized Boltzmann transport equation

Anisotropic optical response of GaN and AlN nanowires

Inhomogeneous free-electron distribution in InN nanowires: Photoluminescence excitation experiments

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