Browsing by Author "be8ca7da-6575-4dbc-a8f1-022346f1af57"

Now showing items 1-3 of 3

    • First-principles DFT plus GW study of oxygen-doped CdTe 
      Flores, Mauricio; Orellana, Walter; Menéndez Proupin, Eduardo (Amer Physical Soc, 2016)
      The role of oxygen doping in CdTe is addressed by first-principles calculations. Formation energies, charge transition levels, and quasiparticle defect states are calculated within the DFT + GW formalism. The formation of ...
    • Influence of cyano substituents on the electron density and catalytic activity towards the oxygen reduction ... 
      Govan, Joseph; Abarca, Gabriel; Aliaga, Carolina; Sanhueza, Byran; Orellana, Walter; Cárdenas Jirón, Gloria; Zagal, José H.; Tasca, Federico (Elsevier, 2020)
      Iron(II) 2,3,9,10,16,17,23,24-octa(cyano)phthalocyanine (OCNFePc), was tested as a catalyst for the oxygen reduction reaction (ORR) adsorbed on carbon nanotubes. The composite was analyzed spectroscopically and electrochemically ...
    • Self-compensation in chlorine-doped CdTe 
      Orellana, Walter; Menéndez-Proupin, Eduardo; Flores, Mauricio A. (Nature Publishing Group, 2019)
      Defect energetics, charge transition levels, and electronic band structures of several Cl-related complexes in CdTe are studied using density-functional theory calculations. We investigate substitutional chlorine (ClTe and ...