Sökning: "Pseudopotentials"

Hittade 2 uppsatser innehållade ordet Pseudopotentials.

  1. 1. 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

  3. 2. First principles calculations of 2D materials

    Kandidat-uppsats, Uppsala universitet/Materialteori

    Författare :Jacob Westholm; [2018]
    Nyckelord :;

    Sammanfattning : In this project, Density Functional Theory as implemented in Quantum Espressois used to calculate the electronic structures of monolayers and bulk of MoS2and WTe2. The calculations are carried out for four different types of pseudopotentialsgenerated using PSlibrary. LÄS MER