First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons

Cataloged from PDF version of article.The effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band structures, density of states, and binding energies of AGNRs with N-a = 5-15 were calculated. Pd-termination was found to significantly influence the electronic properties of AGNRs. In DOS, many Q0D and Q1D type states were observed. Binding energy (BE) for single-side or both-side Pd-terminated structures represents characteristic drops with the increasing GNR width. With the increasing GNR width, the BEs of these structures become similar to hydrogenated structures. Because of the GNR width, dependent BE also gave information on the possible stiffness information, in which all of this information can be used in studies where controlled binding to graphene is required. (C) 2012 Elsevier B.V. All rights reserved

Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons

Cataloged from PDF version of article.We investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density of states, binding energies, band gap information, and formation energies of related structures are calculated. It is well founded that the electronic properties of the investigated AGNRs are highly influenced by Ru termination and Ru doping. With Ru termination, metallic band structures with quasi-zero-dimensional, onedimensional and quasi-one-dimensional density of states (DOS) behavior are obtained in addition to dominant one-dimensional behavior. In contrast to Ru termination, Ru doping introduces small but measurable (12.4 to 89.6 meV) direct or indirect band gaps. These results may present an additional way to produce tunable band gaps in AGNRs

Determination of the LO phonon energy by using electronic and optical methods in AIGaN/GaN

Cataloged from PDF version of article.The longitudinal optical (LO) phonon energy in AlGaN/GaN heterostructures is determined from temperature-dependent Hall effect measurements and also from Infrared (IR) spectroscopy and Raman spectroscopy. The Hall effect measurements on AlGaN/GaN heterostructures grown by MOCVD have been carried out as a function of temperature in the range 1.8-275 K at a fixed magnetic field. The IR and Raman spectroscopy measurements have been carried out at room temperature. The experimental data for the temperature dependence of the Hall mobility were compared with the calculated electron mobility. In the calculations of electron mobility, polar optical phonon scattering, ionized impurity scattering, background impurity scattering, interface roughness, piezoelectric scattering, acoustic phonon scattering and dislocation scattering were taken into account at all temperatures. The result is that at low temperatures interface roughness scattering is the dominant scattering mechanism and at high temperatures polar optical phonon scattering is dominant

Electronic properties of Li-doped zigzag graphene nanoribbons

Zigzag graphene nanoribbons (ZGNRs) are known to exhibit metallic behavior. Depending on structural properties such as edge status, doping and width of nanoribbons, the electronic properties of these structures may vary. In this study, changes in electronic properties of crystal by doping Lithium (Li) atom to ZGNR structure are analyzed. In spin polarized calculations are made using Density Functional Theory (DFT) with generalized gradient approximation (GGA) as exchange correlation. As a result of calculations, it has been determined that Li atom affects electronic properties of ZGNR structure significantly. It is observed that ZGNR structure exhibiting metallic behavior in pure state shows half-metal and semiconductor behavior with Li atom. © 2016 Elsevier B.V

Determination of two-dimensional electron and hole gas carriers in AlGaN/GaN/AlN heterostructures grown by Metal Organic Chemical Vapor Deposition

Cataloged from PDF version of article.Resistivity and Hall effect measurements on nominally undoped Al0.25Ga0.75N/GaN/AlN heterostructures grown on sapphire substrates prepared by metal organic chemical vapor deposition have been carried out as a function of temperature (20-300 K) and magnetic field (0-1.4 T). Variable magnetic field Hall data have been analyzed using the improved quantitative mobility spectrum analysis technique. The mobility and density of the two-dimensional electron gas at the AlGaN/GaN interface and the two-dimensional hole gas at the GaN/AIN interface are separated by quantitative mobility spectrum analysis. The analysis shows that two-channel conduction is present in nominally undoped Al0.25Ga0.75N/GaN/AlN heterostructures grown on sapphire substrate. (c) 2007 Elsevier B.V All rights reserved

Electron transport in Ga-rich InxGa1-xN alloys

WOS: 000249810900060Resistivity and Hall effect measurements on n-type undoped Ga-rich InxGa1-xN (0.06 <= x <= 0.135) alloys grown by metal-organic vapour phase epitaxy (MOVPE) technique are carried out as a function of temperature (15-350K). Within the experimental error, the electron concentration in InxGa1-xN alloys is independent of temperature while the resistivity decreases as the temperature increases. Therefore, 1nxGai_x1V (0.06 <= x <= 0.135) alloys are considered in the metallic phase near the Mott transition. It has been shown that the temperature-dependent metallic conductivity can be well explained by the Mott model that takes into account electron-electron interactions and weak localization effects

Effect of substitutional As impurity on electrical and optical properties of β-Si3N4 structure

β-Si3N4 is used as the gate dielectric for surface passivation in GaN-based, high-electron mobility transistors(HEMTs). In this study, the electrical and optical characteristics of the hexagonal β-Si3N4 crystal structure were calculated using density functional theory (DFT) and local-density approximation (LDA). Calculations of the electronic band structure and the density of states (DOS) were made for the pure β-Si3N4 crystal structure and the β-Si3N4 crystal doped with an arsenic (As) impurity atom. In addition, the optical properties such as the static dielectric constant, refractive index, extinction coefficient, absorption coefficient and reflection coefficient were examined depending on the photon energy. As a result of these calculations, it was observed that the As impurity atom drastically changed the electrical and optical properties of the pure β-Si3N4 crystalline structure, and improvements are suggested for potential further studies. © 2016 Elsevier Ltd. All rights reserved

Electronic transport characterization of AlGaN/GaN heterostructures using quantitative mobility spectrum analysis

Cataloged from PDF version of article.Resistivity and Hall effect measurements in nominally undoped Al0.25Ga0.75N/GaN heterostructures grown on sapphire substrate by metal-organic chemical vapor deposition are carried out as a function of temperature (20-350 K) and magnetic field (0-1.5 T). The measurement results are analyzed using the quantitative mobility spectrum analysis techniques. It is found that there is strong two-dimensional electron gas localization below 100 K, while the thermally activated minority carriers with the activation energies of similar to 58 and similar to 218 meV contribute to the electron transport at high temperatures. (C) 2007 American Institute of Physics

The persistent photoconductivity effect in AIGaN/GaN heterostructures grown on sapphire and SiC substrates

Cataloged from PDF version of article.In the present study, we reported the results of the investigation of electrical and optical measurements in Al(x)Ga(1-x)N/GaN heterostructures (x=0.20) that were grown by way of metal-organic chemical vapor deposition on sapphire and SiC substrates with the same buffer structures and similar conditions. We investigated the substrate material effects on the electrical and optical properties of Al(0.20)Ga(0.80)N/GaN heterostructures. The related electrical and optical properties of Al(x)Ga(1-x)N/GaN heterostructures were investigated by variable-temperature Hall effect measurements, photoluminescence (PL), photocurrent, and persistent photoconductivity (PPC) that in turn illuminated the samples with a blue (lambda=470 nm) light-emitting diode (LED) and thereby induced a persistent increase in the carrier density and two-dimensional electron gas (2DEG) electron mobility. In sample A (Al(0.20)Ga(0.80)N/GaN/sapphire), the carrier density increased from 7.59x10(12) to 9.9x10(12) cm(-2) via illumination at 30 K. On the other hand, in sample B (Al(0.20)Ga(0.80)N/GaN/SiC), the increments in the carrier density were larger than those in sample A, in which it increased from 7.62x10(12) to 1.23x10(13) cm(-2) at the same temperature. The 2DEG mobility increased from 1.22x10(4) to 1.37x10(4) cm(-2)/V s for samples A and B, in which 2DEG mobility increments occurred from 3.83x10(3) to 5.47x10(3) cm(-2)/V s at 30 K. The PL results show that the samples possessed a strong near-band-edge exciton luminescence line at around 3.44 and 3.43 eV for samples A and B, respectively. The samples showed a broad yellow band spreading from 1.80 to 2.60 eV with a peak maximum at 2.25 eV with a ratio of a near-band-edge excitation peak intensity up to a deep-level emission peak intensity ratio that were equal to 3 and 1.8 for samples A and B, respectively. Both of the samples that were illuminated with three different energy photon PPC decay behaviors can be well described by a stretched-exponential function and relaxation time constant tau as well as a decay exponent beta that changes with the substrate type. The energy barrier for the capture of electrons in the 2DEG channel via the deep-level impurities (DX-like centers) in AlGaN for the Al(0.20)Ga(0.80)N/GaN/sapphire and Al(0.20)Ga(0.80)N/GaN/SiC heterojunction samples are 343 and 228 meV, respectively. The activation energy for the thermal capture of an electron by the defects Delta E changed with the substrate materials. Our results show that the substrate material strongly affects the electrical and optical properties of Al(0.20)Ga(0.80)N/GaN heterostructures. These results can be explained with the differing degrees of the lattice mismatch between the grown layers and substrates. (C) 2008 American Institute of Physics

Double subband occupation of the two-dimensional electron gas in InxAl1− xN/AlN/ GaN/AlN heterostructures with a low indium content (0.064≤x≤0.140) barrier

Cataloged from PDF version of article.We present a carrier transport study on low indium content (0.064≤x≤0.140) InxAl1−xN/AlN/GaN/AlN heterostructures. Experimental Hall data were carried out as a function of temperature (33–300 K) and a magnetic field (0–1.4 T). A two-dimensional electron gas (2DEG) with single or double subbands and a twodimensional hole gas were extracted after implementing quantitative mobility spectrum analysis on the magnetic field dependent Hall data. The mobility of the lowest subband of 2DEG was found to be lower than the mobility of the second subband. This behavior is explained by way of interface related scattering mechanisms, and the results are supported with a one-dimensional self-consistent solution of non-linear Schrödinger–Poisson equations