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III-V tunneling field-effect transistors (TFETs) offer great potentials in future low-power electronics application due to their steep subthreshold slope and large "on" current. Their 3D quantum transport study using non-equilibrium Green's…

In this paper, the SQP method applied to a hyperbolic PDE-constrained optimization problem is considered. The model arises from the acoustic full waveform inversion in the time domain. The analysis is mainly challenging due to the involved…

We have developed the tight-binding theory to study electronic and optical properties of type-II heterostructures CA/C'A' grown from the zinc-blende semiconductors CA and C'A' along the crystallographic direction [001]. The sp^3s*…

The modeling of finite-extent semiconductor nanostructures that are embedded in a host material requires the numerical treatment of the boundary in a finite simulation domain. For the study of a self-assembled InAs dot embedded in GaAs,…

As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…

A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…

The classical problem of indentation on an elastic substrate has found new applications in the field of the Atomic Force Microscopy. However, linearly elastic indentation models are not sufficiently accurate to predict the…

Ternary-based InAs/InAs1-xSbx Strained-Layer Superlattice (SLS)material with type-II band alignment belongs to the 6.1 A family with reasonably small lattice mismatch with GaSb substrate for epitaxial growth. InAs/InAs1-xSbx SLS have been…

We have examined a method of direct extraction of accurate tight-binding parameters from an ab-initio band-structure calculation. The linear muffin-tin potential method, in its full-potential implementation, has been used to provide the…

Incorporation of bismuth (Bi) in dilute quantities in (In)GaAs has been shown to lead to unique electronic properties that can in principle be exploited for the design of high efficiency telecomm lasers. This motivates the development of…

We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…

A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor…

The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…

We obtain an effective parametrization of the bulk electronic structure of InP within the Tight Binding scheme. Using these parameters, we calculate the electronic structure of InP clusters with the size ranging upto 7.5 nm. The calculated…

A semi-empirical formalism is presented for deriving interatomic potentials for materials such as caesium or cerium which exhibit volume collapse phase transitions. It is based on the Finnis-Sinclair second moment tight binding approach,…

We analyze and present applications of a recently proposed empirical tight-binding scheme for investigating the effects of alloy disorder on various electronic and optical properties of semiconductor alloys, such as the band gap variation,…

We report the capability to simulate in a quantum mechanical tight-binding (TB) atomistic fashion NW devices featuring several hundred to millions of atoms and diameter up to 18 nm. Such simulations go far beyond what is typically…

In this work, three InAs/InAs$_{0.65}$Sb$_{0.35}$ superlattices with different periods were investigated using photoluminescence and photoreflectance measurements and their band structure was simulated using a 14 bulk-band kp model. The…

Quantum wells in InAs/GaSb heterostructures can be tuned to a topological regime associated with the quantum spin Hall effect, which arises due to an inverted band gap and hybridized electron and hole states. Here, we investigate…

As a possible physical realization of a quantum information processor, a system with stacked self-assembled InAs quantum dots buried in GaAs in adjacent to the channel of a spin field-effect transistor has been proposed. In this system,…