Sculpting the band gap: a computational approach

Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density of states. Using tight-binding models, we show that this approach can be used to arrive at electronically designed models of amorphous silicon and carbon. We provide a simple recipe to include a priori electronic information in the formation of computer models of materials, and prove that this information may have profound structural consequences. An additional example of a graphene nanoribbon is provided to demonstrate the applicability of this approach to engineer 2-dimensional materials. The models are validated with plane-wave density functional calculations.Comment: Submitted to Physical Review Letters on June 12, 201

Atomistic Simulations of Flash Memory Materials Based on Chalcogenide Glasses

In this chapter, by using ab-initio molecular dynamics, we introduce the latest simulation results on two materials for flash memory devices: Ge2Sb2Te5 and Ge-Se-Cu-Ag. This chapter is a review of our previous work including some of our published figures and text in Cai et al. (2010) and Prasai & Drabold (2011) and also includes several new results.Comment: 24 pages, 20 figures. This is a chapter submitted for the book under the working title "Flash Memory" (to be published by Intech ISBN 978-953-307-272-2

Structural origins of electronic conduction in amorphous copper-doped alumina

We perform an {\it ab initio} modeling of amorphous copper-doped alumina (a-Al$_2$O$_3$:Cu), a prospective memory material based on resistance switching, and study the structural origin of electronic conduction in this material. We generate molecular dynamics based models of a-Al$_2$O$_3$:Cu at various Cu-concentrations and study the structural, electronic and vibrational properties as a function of Cu-concentration. Cu atoms show a strong tendency to cluster in the alumina host, and metallize the system by filling the band gap uniformly for higher Cu-concentrations. We also study thermal fluctuations of the HOMO-LUMO energy splitting and observe the time evolution of the size of the band gap, which can be expected to have an important impact on the conductivity. We perform a numerical computation of conduction pathways, and show its explicit dependence on Cu connectivity in the host. We present an analysis of ion dynamics and structural aspects of localization of classical normal modes in our models

Ballistic magnon heat conduction and possible Poiseuille flow in the helimagnetic insulator Cu2_2OSeO3_3

We report on the observation of magnon thermal conductivity $\kappa_m\sim$ 70 W/mK near 5 K in the helimagnetic insulator Cu$_2$OSeO$_3$, exceeding that measured in any other ferromagnet by almost two orders of magnitude. Ballistic, boundary-limited transport for both magnons and phonons is established below 1 K, and Poiseuille flow of magnons is proposed to explain a magnon mean-free path substantially exceeding the specimen width for the least defective specimens in the range 2 K $<T<$ 10 K. These observations establish Cu$_2$OSeO$_3$ as a model system for studying long-wavelength magnon dynamics.Comment: 10pp, 9 figures, accepted PRB (Editor's Suggestion

Strain-controlled band engineering and self-doping in ultrathin LaNiO3_3 films

We report on a systematic study of the temperature-dependent Hall coefficient and thermoelectric power in ultra-thin metallic LaNiO$_3$ films that reveal a strain-induced, self-doping carrier transition that is inaccessible in the bulk. As the film strain varies from compressive to tensile at fixed composition and stoichiometry, the transport coefficients evolve in a manner strikingly similar to those of bulk hole-doped superconducting cuprates with varying doping level. Density functional calculations reveal that the strain-induced changes in the transport properties are due to self-doping in the low-energy electronic band structure. The results imply that thin-film epitaxy can serve as a new means to achieve hole-doping in other (negative) charge-transfer gap transition metal oxides without resorting to chemical substitution

Electrical and ultraviolet characterization of 4H-SiC Schottky photodiodes

Fabrication and electrical and optical characterization of 4H-SiC Schottky UV photodetectors with nickel silicide interdigitated contacts is reported. Dark capacitance and current measurements as a function of applied voltage over the temperature range 20 °C – 120 °C are presented. The results show consistent performance among devices. Their leakage current density, at the highest investigated temperature (120 °C), is in the range of nA/cm2 at high internal electric field. Properties such as barrier height and ideality factor are also computed as a function of temperature. The responsivities of the diodes as functions of applied voltage were measured using a UV spectrophotometer in the wavelength range 200 nm - 380 nm and compared with theoretically calculated values. The devices had a mean peak responsivity of 0.093 A/W at 270 nm and −15 V reverse bias

Controlled dynamic screening of excitonic complexes in 2D semiconductors

We report a combined theoretical/experimental study of dynamic screening of excitons in media with frequency-dependent dielectric functions. We develop an analytical model showing that interparticle interactions in an exciton are screened in the range of frequencies from zero to the characteristic binding energy depending on the symmetries and transition energies of that exciton. The problem of the dynamic screening is then reduced to simply solving the Schrodinger equation with an effectively frequency-independent potential. Quantitative predictions of the model are experimentally verified using a test system: neutral, charged and defect-bound excitons in two-dimensional monolayer WS2, screened by metallic, liquid, and semiconducting environments. The screening-induced shifts of the excitonic peaks in photoluminescence spectra are in good agreement with our model