Search for dissertations about: "dft nitride thesis"

Showing result 1 - 5 of 17 swedish dissertations containing the words dft nitride thesis.

  2. 1. Atomic Layer Deposition of Copper, Copper(I) Oxide and Copper(I) Nitride on Oxide Substrates

    Author : Tobias Törndahl; Jan-Otto Carlsson; Karin Larsson; Mikael Ottosson; Lauri Niinistö; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; Atomic Layer Deposition; ALD; copper; copper I oxide; copper I nitride; deposition pathway; CuCl; Cu hfac 2; oxide substrates; epitaxy; DFT; ab-initio; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Abstract : Thin films play an important role in science and technology today. By combining different materials, properties for specific applications can be optimised. READ MORE

  4. 2. Theoretical modelling of thin film growth in the B-N system

    Author : Björn Mårlid; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Boron nitride; boron; theoretical modelling; DFT; surface processes; surfaces; thin films; growth ALD; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

    Abstract : In vapour phase deposition, the knowledge and control of homogeneous and heterogeneous reactions in connection to precursor design may lead to the deposition of the desired material; structure or phase. This thesis is a document attempting to increase the knowledge of film growth in the B-N system. READ MORE

  5. 3. Synchrotron Radiation Studies of Molecular Building Blocks for Functional Materials

    Author : Teng Zhang; Carla Puglia; Nils Martensson; Svante Svensson; Valeria Lanzilotto; Albano Cossaro; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Synchrotron radiation study; Functional materials; Molecular building blocks; Electron donor; 2D material; Gas-phase; Organic thin film; Electronic structure; Molecule-molecule interaction; Molecule-substrate interaction; Photoelectron spectroscopy; PES; XPS; Near edge X-ray absorption fine structure; NEXAFS; X-ray Absorption Spectroscopy; XAS; Au 111 ; Cu 111 ; Surface; Interface; Electronic structure; H-bonding; Cobalt phthalocyanine; CoPc; Triphenylamine; TPA; DPTA; m-MTDATA; Melamine; Biphenylene; Carbon nitride; Graphenylene; Density functional theory; DFT; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : The research on new materials is a primary driving force for progress in human society. One of the most significant research topic nowadays is the development of new functional materials for technological applications, like perovskite implemented in solar cells, and graphene as a representative for the new 2D materials family. READ MORE

  6. 4. Nitride Thin Films for Thermoelectric Applications : Synthesis, Characterization and Theoretical Predictions

    Author : Mohammad Amin Gharavi; Per Eklund; Rickard Armiento; Björn Alling; Camille Pallier; Caterina Zanella; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Abstract : Thermoelectrics is the reversible process which transforms a temperature gradient across a material into an external voltage through a phenomenon known as the Seebeck effect. This has resulted in niche applications such as solid-state cooling for electronic and optoelectronic devices which exclude the need for a coolant or any moving parts and long-lasting, maintenance-free radioisotope thermoelectric generators used for deep-space exploration. READ MORE

  7. 5. Theoretical Investigations of Boron Related Materials Using DFT

    Author : Igor Arvidsson; Karin Larsson; Jan-Otto Carlsson; Robert Jones; Uppsala universitet; []
    Keywords : Inorganic chemistry; boron nitride; density functional theory; chemical vapour deposition; atomic layer deposition; surface reactivity; adsorption; abstraction; computational chemistry; Oorganisk kemi;

    Abstract : In the history of Chemistry, materials chemists have developed their ideas mainly by doing experiments in laboratories. The underlying motivation for this laboratory work has generally been pure curiosity or the ambition to find a solution to a specific problem. READ MORE