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

   University essay from Uppsala universitet/Materialteori

   Author : Pamela H.W. Svensson; [2020]
   Keywords : 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;

   Abstract : 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. READ MORE