First-principles DFT plus GW study of oxygen-doped CdTeReportar como inadecuado

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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 a new defect is identified, the O-Te-Te-Cd complex. This complex is energetically favored over both isovalent O-Te and interstitial oxygen O-i, in the Te-rich limit. We find that the incorporation of oxygen passivates the harmful deep energy levels associated with Te-Cd, suggesting an improvement in the efficiency of CdTe based solar cells. Substitutional O-Cd is only stable in the neutral charge state and undergoes a Jahn-Teller distortion. We also investigate the diffusion profiles of interstitial oxygen and find a low-energy diffusion barrier of only 0.14 eV between two structurally distinct interstitial sites.Indización

Artículo de publicación ISI

Autor: Flores, Mauricio; - Orellana, Walter; - Menéndez Proupin, Eduardo; -



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