Sökning: "Karl Rönnby"

Hittade 3 uppsatser innehållade orden Karl Rönnby.

  1. 1. A computational study on indium nitride ALD precursors and surface chemical mechanism

    Master-uppsats, Linköpings universitet/Kemi

    Författare :Karl Rönnby; [2018]
    Nyckelord :Computational Chemistry; Chemical Vapour Deposition; Atomic Layer Deposition; Indium nitride; gas phase decomposition; surface mechanism;

    Sammanfattning : Indium nitride has many applications as a semiconductor. High quality films of indium nitride can be grown using Chemical Vapour Deposition (CVD) and Atomic Layer Deposition (ALD), but the availability of precursors and knowledge of the underlaying chemical reactions is limited. LÄS MER

  3. 2. Monte Carlo Simulations for Chemical Systems

    Kandidat-uppsats, Linköpings universitet/Matematiska institutionen; Linköpings universitet/Tekniska fakulteten

    Författare :Karl Rönnby; [2016]
    Nyckelord :Monte Carlo; Markov chain Monte Carlo; Metropolis algorith; Kinetic Monte Carlo; ilicon Carbide.;

    Sammanfattning : This thesis investigates dierent types of Monte Carlo estimators for use in computationof chemical system, mainly to be used in calculating surface growthand evolution of SiC. Monte Carlo methods are a class of algorithms using randomsampling to numerical solve problems and are used in many cases. LÄS MER

  4. 3. Quantum Chemical Feasibility Study of Methylamines as Nitrogen Precursors in Chemical Vapor Deposition

    Kandidat-uppsats, Linköpings universitet/Kemi

    Författare :Karl Rönnby; [2015]
    Nyckelord :Quantum Chemistry; Computational Chemistry; Density Functional Theory DFT ; B3LYP; Gaussian 4 G4 ; Chemical Vapor Deposition CVD ; Gallium Nitride GaN ; Aluminum Nitride AlN ; Ammonia NH3 ; Methylamine NH2CH3 ; Dimethylamine NH CH3 2 ; Trimethylamine NH CH3 3 ; Trimethylaluminum TMA ; Trimethylgallium TMG ; Decomposition; Adsorption;

    Sammanfattning : The possibility of using methylamines instead of ammonia as a nitrogen precursor for the CVD of nitrides is studied using quantum chemical computations of reaction energies: reaction electronic energy (Δ𝑟𝐸𝑒𝑙𝑒𝑐) reaction enthalpy (Δ𝑟𝐻) and reaction free energy (Δ𝑟𝐺). The reaction energies were calculated for three types of reactions: Uni- and bimolecular decomposition to more reactive nitrogen species, adduct forming with trimethylgallium (TMG) and trimethylaluminum (TMA) followed by a release of methane or ethane and surface adsorption to gallium nitride for both the unreacted ammonia or methylamines or the decomposition products. LÄS MER