We report first principles density functional calculations of electronic structures and energy bandgaps ($ΔE_g$) in PbS nanowires (NW). The $ΔE_g$ is tuned by varying the diameter of the NW - {\it revealing the role of quantum confinement}.
The compressive radial strain (CS) on the NW is shown to be responsible for semiconducting to metallic phase transition. The conduction band (CB) of the NW, which has significant contribution from the excited 3{\it d}-orbital of S, is found to be more sensitive to the CS with the CB minimum shifting towards and eventually crossing the Fermi energy with increasing CS. The origin of the observed phase transition in a recent experiment is attributed to the CS on the PbS nanowire.
Confining two dimensional Dirac fermions on the surface of topological insulators has remained an outstanding conceptual challenge. Here we show that Dirac fermion confinement is achievable in topological crystalline insulators (TCI), which host multiple surface Dirac cones depending on the surface termination and the symmetries it preserves. This confinement is most dramatically reflected in the flux dependence of these Dirac states in the nanowire geometry, where different facets connect to form a closed surface. Using SnTe as a case study, we show how wires with all four facets of the <100>…
Electronic structures for InxGa1-xAs nanowires with [100], [110], and [111] orientations and critical dimensions of approximately 2 nm are treated within the framework of density functional theory. Explicit band structures are calculated and properties relevant to nanoelectronic design are extracted including band gaps, effective masses, and density of states. The properties of these III-V nanowires are compared to silicon nanowires of comparable dimensions as a reference system. In nonpolar semiconductors, quantum confinement and surface chemistry are known to play a key role in the determina…
Semiconductor nanowires with strong Rashba spin-orbit coupling are currently on the spotlight of several research fields such as spintronics, topological materials and quantum computation. While most theoretical models assume an infinitely long nanowire, in actual experimental setups the nanowire has a finite length, is contacted to metallic electrodes and is partly covered by gates. By taking these effects into account through an inhomogeneous spin-orbit coupling profile, we show that in general two types of bound states arise in the nanowire, namely confinement bound states and interface bou…
We analyze the confinement of electronic surface states in a model of a topological insulator nanowire. Spin-momentum locking in the surface states reduces unwanted backscattering in the presence of non-magnetic disorder and is known to counteract localization for certain values of magnetic flux threading the wire. We show that intentional backscattering can be induced for a range of conditions in the presence of a nanowire constriction. We propose a geometry for a nanowire that involves two constrictions and show that these regions form effective barriers that allow for the formation of a qua…
We present an open-source software package, HADOKEN (High-level Algorithms to Design, Optimize, and Keep Electrons in Nanowires), for predicting electron confinement/localization effects in nanowires with various geometries, {arbitrary number of concentric shell layers,} doping densities, and external boundary conditions. The HADOKEN code is written in the MATLAB programming environments to aid in its readability and general accessibility to both users and practitioners. We provide several examples and outputs on a variety of different nanowire geometries, boundary conditions, and doping densi…
In a recent work [C. Chevalier, B. M. Wong, Comput. Phys. Commun. ${\bf 274}$, 108299 (2022); arXiv: 2203.05233 [cond-mat.mes-hall]] the interesting and popular problem was considered. Authors attempted to solve the self-consistent Schrödinger-Poisson problem for an effective mass electron in a core-shell semiconductor nanowire. The corresponding MATLAB-based software package was presented. However, an incorrect solution of the Schrödinger equation invalidates the whole result. Here we point out the corresponding error and possible ways to fix it.
In this paper we show how to link the electronic structures of two III-V systems, one a direct gap material, GaAs, and the other an indirect gap material, GaP, from their bulks right down to the shape of thin nanowires. GaAs and GaP bulk and nanowire systems are studied in the zincblende and wurtzite structures both free of strain and subjected to biaxial strains perpendicular to the [111]/[0001] direction. We provide an interpretation of the band structure of nanowires, grown along the [111] (zinc-blende structure) and the [0001] (wurtzite structure) directions, in terms of the bulk band stru…
The non-trivial topology of the three-dimensional (3D) topological insulator (TI) dictates the appearance of gapless Dirac surface states. Intriguingly, when a 3D TI is made into a nanowire, a gap opens at the Dirac point due to the quantum confinement, leading to a peculiar Dirac sub-band structure. This gap is useful for, e.g., future Majorana qubits based on TIs. Furthermore, these Dirac sub-bands can be manipulated by a magnetic flux and are an ideal platform for generating stable Majorana zero modes (MZMs), which play a key role in topological quantum computing. However, direct evidence f…
We demonstrate quantum dot (QD) formation in three-dimensional Dirac semimetal Cd$_{3}$As$_{2}$ nanowires using two electrostatically tuned p$-$n junctions with a gate and magnetic fields. The linear conductance measured as a function of gate voltage under high magnetic fields is strongly suppressed at the Dirac point close to zero conductance, showing strong conductance oscillations. Remarkably, in this regime, the Cd$_{3}$As$_{2}$ nanowire device exhibits Coulomb diamond features, indicating that a clean single QD forms in the Dirac semimetal nanowire. Our results show that a p$-$type QD can…
In this paper, we develop an explicit model to predict the DC electrical behavior in ultra-thin surrounding gate junctionless nanowire FET. The proposed model takes into account 2D electrical and geometrical confinements of carrier charge density within few discrete sub-bands. Combining a parabolic approximation of the Poisson equation, first order perturbation theory for the Schrodinger subband energy eigenvalues, and Fermi-Dirac statistics for the confined carrier density leads to an explicit solution of the DC characteristic in ultra-thin junctionless devices. Validity of the model has been…
The optoelectronic properties of metal chalcogenide colloidal nanoplatelets are often interpreted in terms of excitonic states. However, recent spectroscopic experiments evidence the presence of trion states, enabled by the slow Auger recombination in these structures. We analyze how the presence of an additional charge in trions modifies the emission energy and oscillator strength as compared to neutral excitons. These properties are very sensitive to dielectric confinement and electronic correlations, which we describe accurately using image-charge and variational Quantum Monte Carlo methods…
We determine the optimal conditions to achieve topological superconducting phases having spin-singlet pairing for a planar nanowire with finite lateral width in the presence of an in-plane external magnetic field. We employ a microscopic description that is based on a three-band electronic model including both the atomic spin-orbit coupling and the inversion asymmetric potential at the interface between oxide band-gap insulators. We consider amplitudes of the pairing gap, spin-orbit interactions and electronic parameters that are directly applicable to nanowires of LaAlO$_3$-SrTiO$_3$. The lat…
Effects of phonon confinement on electron transport in Si nanowire and armchair-edge graphene nanoribbon transistors: A dissipative quantum-transport study
Using a single-band model, the lowest transition energy was analysed between the lowest unoccupied molecular orbital (LUMO) of the conduction band and the highest occupied molecular orbital (HOMO) of the valence band. We focus on categorising the confinement strength in type-II core-shell quantum dots (CSQDs) based on the step-potential and show how it will affect their transition energy. Our model is applied to CSQDs of the heterostructures PbS/CdS and ZnTe/ZnSe through narrow and wide band gaps, respectively. It found that PbS/CdS CSQDs demonstrates a strong confinement in which their transi…
Axially-stacked quantum dots (QDs) in nanowires (NWs) have important applications in fabricating nanoscale quantum devices and lasers. Although their performances are very sensitive to crystal quality and structures, there is relatively little study on defect-free growth with Au-free mode and structure optimisation for achiving high performances. Here, we report a detailed study of the first self-catalyzed defect-free axially-stacked deep NWQDs. High structural quality is maintained when 50 GaAs QDs are placed in a single GaAsP NW. The QDs have very sharp interfaces (1.8~3.6 nm) and can be clo…
