Transport properties and electrical device characteristics with the TiMeS computational platform: application in silicon nanowires

Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a cross-platform quantum transport computation tool. Using first-principles electronic structure, it allows for flexible and efficient calculations of materials transport properties and realistic device simulations to extract current-voltage and transfer characteristics. We apply this computational method to the calculation of the mean free path in silicon nanowires with dopant and surface oxygen impurities. The dependence of transport on basis set is established, with the optimized double zeta polarized basis giving a reasonable compromise between converged results and efficiency. The current-voltage characteristics of ultrascaled (3 nm length) nanowire-based transistors with p-i-p and p-n-p doping profiles are also investigated. It is found that charge self-consistency affects the device characteristics more significantly than the choice of the basis set. These devices yield source-drain tunneling currents in the range of 0.5 nA (p-n-p junction) to 2 nA (p-i-p junction), implying that junctioned transistor designs at these length scales would likely fail to keep carriers out of the channel in the off-state

Strain induced effects on electronic structure of semi-metallic and semiconducting tin nanowires

Semimetal nanowires are known to undergo a semimetal to semiconductor transition as a consequence of quantum confinement as their diameters are decreased. Using density functional theory calculations, the electronic structure of tin nanowires (SnNWs) under uniaxial strain within a range of 4% to þ4% is investigated. It is demonstrated that a [110]-oriented semi-metallic SnNW with a diameter of 4.2 nm can be made either more metallic or semiconducting by the application of tensile or compressive strain, respectively. On the contrary, a [100]-oriented semimetallic SnNW with a slightly larger diameter of 4.5 nm remains semiconducting with the application of either compressive or tensile strain. Carrier effective masses are calculated from the band structures; it is shown that for semimetal SnNW along [110] orientation the conduction and valence bands display near linear dispersion under both compressive and tensile strains (<3%) which leads to very small effective masses of 0.007m0. We also show that strain energies and Young modulus vary with nanowire diameter and crystal orientation. The effect of alloying on the generation of tensile and compressive strains in SnNWs is also investigated

Electronic and structural properties of rhombohedral [1 1 1] and [1 1 0] oriented ultra-thin bismuth nanowires

Structures and electronic properties of rhombohedral [1 1 1] and [1 1 0] bismuth nanowires are calculated with the use of density functional theory. The formation of an energy band gap from quantum confinement is studied and to improve estimates for the band gap the GW approximation is applied. The [1 1 1] oriented nanowires require surface bonds to be chemically saturated to avoid formation of metallic surface states, whereas the surfaces of the [1 1 0] nanowires do not support metallic surface states. It is found that the onset of quantum confinement in the surface passivated [1 1 1] nanowires occurs at larger critical dimensions than for the [1 1 0] nanowires. For the [1 1 1] oriented nanowires it is predicted that a band gap of ~0.5 eV can be formed at a diameter of approximately 6 nm, whereas for the [1 1 0] oriented nanowires a diameter of approximately 3 nm is required to achieve a similar band gap energy. The GW correction is also applied to estimates of the electron affinity, ionisation potentials and work functions for both orientations of the nanowires for various diameters below 5 nm. The magnitude of the energy band gaps that arise in bismuth at critical dimensions of a few nanometers are of the same order as for conventional bulk semiconductors

Oral Midazolam Vs Promethazine as Pre Sedation Medication in Pediatric Dentistry

Objectives Pre- and post-sedation effect of oral Midazolam to promethazine in2-6 yrs old fearful children for dental treatmentMethods This randomized clinical trial was carried out on a group of 26 children aged 2-6 years referred to the dental school due to their fear and multiple dental needs. Patients were selected from ASA I or II classification and scored 1 in Frankl Behavior scale. Each patient was scheduled for two subsequent visits to receive one of the two pre medications before IV sedation. Each patient served as self-control and randomly assigned to either group A: receiving Midazolam oral as premed in 1st visit or group B: receiving Promethazine oral as the premed in 1st visit. Six hour NPO was instructed prior to sedation visit. Monitoring vital signs were conducted at every 15 minutes starting with base line before any drug administration. Sedation score was recorded using Houpt Sedation scale. Post sedation problems were recorded by operator. Data were analyzed using Student t test and Kruskal Wallis.Results No significant difference was noted between the patient perceptions at the two different visits. Children did not show a significant difference on symptoms such as Crying, Movement, Sleep and overall behavior in two visits at the first 15 minutes of sedative injection. Post-operative complications were having no significant difference. Lower sickness and vomiting were reported following promethazine intake.Conclusion Promethazine seems to be as effective and as acceptable premedication as Midazolam in pediatric dentistry

Properties of homo- and hetero-Schottky junctions from first principle calculations

Electronic structure calculations for a homo-material semimetal (thick Sn)/semiconductor (thin Sn) heterodimensional junction and two conventional metal (Ag or Pt)/silicon hetero-material junctions are performed. Charge distributions and local density of states are examined to compare the physics of junctions formed by quantum confinement in a homo-material, heterodimensional semimetal junction with that of conventional Schottky hetero-material junctions. Relative contributions to the Schottky barrier heights are described in terms of the interface dipoles arising due to charge transfer at the interface and the effects of metal induced gap states extending into the semiconducting regions. Although the importance of these physical mechanisms vary for the three junctions, a single framework describing the junction energetics captures the behaviors of both the heterodimensional semimetal junction and the more conventional metal/semiconductor junctions

Simulation of junctionless Si nanowire transistors with 3 nm gate length

Inspired by recent experimental realizations and theoretical simulations of thin silicon nanowire-based devices, we perform proof-of-concept simulations of junctionless gated Si nanowire transistors. Based on first-principles, our primary predictions are that Si-based transistors are physically possible without major changes in design philosophy at scales of similar to 1 nm wire diameter and similar to 3 nm gate length, and that the junctionless transistor avoids potentially serious difficulties affecting junctioned channels at these length scales. We also present investigations into atomic-level design factors such as dopant positioning and concentration. (C) 2010 American Institute of Physics. (doi:10.1063/1.3478012

A sub k(B)T/q semimetal nanowire field effect transistor

The key challenge for nanoelectronics technologies is to identify the designs that work on molecular length scales, provide reduced power consumption relative to classical field effect transistors (FETs), and that can be readily integrated at low cost. To this end, a FET is introduced that relies on the quantum effects arising for semimetals patterned with critical dimensions below 5 nm, that intrinsically has lower power requirements due to its better than a "Boltzmann tyranny" limited subthreshold swing (SS) relative to classical field effect devices, eliminates the need to form heterojunctions, and mitigates against the requirement for abrupt doping profiles in the formation of nanowire tunnel FETs. This is achieved through using a nanowire comprised of a single semimetal material while providing the equivalent of a heterojunction structure based on shape engineering to avail of the quantum confinement induced semimetal-to-semiconductor transition. Ab initio calculations combined with a non-equilibrium Green's function formalism for charge transport reveals tunneling behavior in the OFF state and a resonant conduction mechanism for the ON state. A common limitation to tunnel FET (TFET) designs is related to a low current in the ON state. A discussion relating to the semimetal FET design to overcome this limitation while providing less than 60 meV/dec SS at room temperature is provided

Metal-semimetal Schottky diode relying on quantum confinement

Quantum confinement in a semimetal thin film such as bismuth (Bi) can lead to a semimetal-to-semiconductor transition which allows for the use of semimetals as semiconductors when patterned at nanoscale lengths. Bi native oxide on Bi thin film grown by molecular beam epitaxy (MBE) is investigated using X-ray photoelectron spectroscopy (XPS) to measure the elemental composition of the oxide. Also, an in-situ argon plasma etch step is developed allowing for the direct coating of the surface of thin Bi films by a metal contact to form a Schottky junction. Model structures of rhombohedral [111] and [110] bismuth thin films are found from density functional theory (DFT) calculations. The electronic structure of the model thin films is investigated using a GW correction and the formation of an energy band gap due to quantum confinement is found. Electrical characterization of the fabricated Bi-metal Schottky diode confirms a band gap opening in Bi thin film for a film thickness of approximately 5 nm consistent with the theoretical calculations

Rhenium-doped MoS2 films

Tailoring the electrical properties of transition metal dichalcogenides by doping is one of the biggest challenges for the application of 2D materials in future electronic devices. Here, we report on a straightforward approach to the n-type doping of molybdenum disulfide (MoS2) films with rhenium (Re). High-Resolution Scanning Transmission Electron Microscopy and Energy-Dispersive X-ray spectroscopy are used to identify Re in interstitial and lattice sites of the MoS2 structure. Hall-effect measurements confirm the electron donating influence of Re in MoS2, while the nominally undoped films exhibit a net p-type doping. Density functional theory (DFT) modelling indicates that Re on Mo sites is the origin of the n-type doping, whereas S-vacancies have a p-type nature, providing an explanation for the p-type behaviour of nominally undoped MoS2 films