Sökning: "NEXAFS"

Hittade 4 uppsatser innehållade ordet NEXAFS.

  1. 1. Surface orientation of the formamidinium cation in black formamidinium lead iodide perovskite

    Master-uppsats, Stockholms universitet/Fysikum

    Författare :Torsten Geirsson; [2023]
    Nyckelord :Perovskite; Formamidinium; Surface;

    Sammanfattning : Formamidinium lead iodide perovskite (FAPI) holds promise to be used in high–efficiency solar cells. A comprehensive understanding of the immediate surface properties of this material can provide insights into its interaction with other materials and guide future engineering of its interface with other constituents of the solar cell. LÄS MER

  3. 2. Everything you wanted to know about the TPA molecule adsorbed on Au(111)

    Master-uppsats, Uppsala universitet/Materialteori

    Författare :Pamela H.W. Svensson; [2020]
    Nyckelord :Everything; you; wanted; to; know; about; TPA; molecule; adsrobed; on; Au; Au 111 ; Triphenylamin; Triphenylamine; DFT; Quantum; Espresso; QE; Generating; Pseudopotentials; NEXAFS; DOS; PDOS; simulations; organic; solar; cell; perovskite; HTM; HCH; NCH; FCH; PP; geometry; optimization;

    Sammanfattning : The electronic properties of Triphenylamine (TPA) in gas phase and adsorbed on gold(111) have been simulated with Quantum Espresso using Density Functional Theory (DFT). To better understand how the presence of a gold surface affects sunlight absorption in the system, partial Density Of States (pDOS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) of the system have been calculated. LÄS MER

  4. 3. DFT investigations of the donor-acceptor couple CuPc/C60

    Kandidat-uppsats, Uppsala universitet/Materialteori

    Författare :Pamela Svensson; [2016]
    Nyckelord :DFT; donor; acceptor; couple; CuPc; C60; XPS; XES; NEXAFS; spectroscopy; organic; solar; cell; buckminsterfullerene; copper; phthalocyanine; blue;

    Sammanfattning : The donor-acceptor couple CuPc/C60 has been the subject of recent studies in organic solar cells due to its combined abilities in light absorption (CuPc) and charge transport (C60). By better understanding the electronic and geometric nature of the system it is possible to shed light on how the molecules act under different conditions. LÄS MER

  5. 4. X-ray absorption spectroscopy by means of Lanczos-chain driven damped coupled cluster response theory

    Master-uppsats, Institutionen för fysik, kemi och biologi

    Författare :Thomas Fransson; [2011]
    Nyckelord :NEXAFS; coupled cluster; damped response theory; molecular properties; computational physics; theoretical chemistry; X-ray absorption spectroscopy;

    Sammanfattning : A novel method by which to calculate the near edge X-rayabsorption fine structure region of the X-ray absorption spectrum has been derived and implemented. By means of damped coupled cluster theory at coupled cluster levels CCS, CC2, CCSD and CCSDR(3), the spectra of neon and methane have been investigated. LÄS MER