Comprehensive comparison and experimental validation of band-structure calculation methods in III–V semiconductor quantum wells

Abstract

We present and thoroughly compare band-structures computed with density functional theory,\ud tight-binding, k p and non-parabolic effective mass models. Parameter sets for the non-parabolic C,\ud the L and X valleys and intervalley bandgaps are extracted for bulk InAs, GaAs and InGaAs. We then\ud consider quantum-wells with thickness ranging from 3 nm to 10 nm and the bandgap dependence on\ud film thickness is compared with experiments for In0:53Ga0:47As quantum-wells. The impact of the\ud band-structure on the drain current of nanoscale MOSFETs is simulated with ballistic transport models,\ud the results provide a rigorous assessment of III–V semiconductor band structure calculation methods and\ud calibrated band parameters for device simulations

Quasi-Ballistic $\Gamma $ - and L-Valleys Transport in Ultrathin Body Strained (111) GaAs nMOSFETs

“…2 shows that the results are in quite good agreement with top-of-barrier (ToB) calculations employing a full-band tight binding (TB) description, as reported in [20]. Moreover, the non-parabolic quantization model reported in [19] has been compared with the accurate DFT and TB band structure calculations in [19], [29]. These tests demonstrate the accuracy of our approach for GaAs, InAs and In 0.53 Ga 0.…”

“…The conduction band minima at the Γ and L points are described within the effective mass approximation including non-parabolic corrections (NP-EMA), a necessary ingredient of electron transport models in III-V semiconductors [26], [27], [28], [29]. Band edges, effective masses and non-parabolicity coefficients for the bulk GaAs material are taken from references in [30] and are reported in Tab.…”

High-Performance Lateral Nanowire InGaAs MOSFETs With Improved On-Current

“…The gate length is assumed long enough to suppress any short channel effects. For the evaluation of device density of states, a 2-band non parabolic quantum wire model was used [8]. Quantum well band bending was approximately taken into account through a first order perturbation scheme.…”

Effect of strain and diameter on electronic and charge transport properties of indium arsenide nanowires

“…A meta-generalized gradient approximation (meta-GGA) for the exchange-correlation functional in the DFT calculations is used [24][25][26] . The energy band gap of bulk InAs is relatively narrow at room temperature (E g =0.354 eV) 20 and the well-known band gap underestimation of standard approximations to the exchange-correlation functionals such as the local density approximation (LDA) or generalized gradient approximation (GGA) make their use unsuitable for narrow gap semiconductors. The importance of an accurate treatment of the kinetic energy density for the calculation of band gaps in solids using density functional theory is also known 27 .…”

“…As a result, meta-GGA functionals can provide a more accurate band gap prediction, however at the expense of an empirical calibration. By fitting the "c"-parameter of the Tran and Blaha exchange-correlation functional 24 , the energy band gap for bulk InAs is calibrated to the experimental value of 0.354eV 20 . By doing so we obtain an effective mass of 0.023 in good agreement with effective mass of 0.026 from ref.…”