2016
DOI: 10.1103/physrevb.93.184103
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First-principlesDFT+GWstudy of oxygen-doped CdTe

Abstract: 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… Show more

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Cited by 11 publications
(9 citation statements)
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“…The formation energy of a given defect or impurity determines its concentration. 34 The defect formation energy in charge state q and arbitrary ionic configuration can be expressed as 6,[35][36][37]…”
Section: B Defect Formation Energiesmentioning
confidence: 99%
See 1 more Smart Citation
“…The formation energy of a given defect or impurity determines its concentration. 34 The defect formation energy in charge state q and arbitrary ionic configuration can be expressed as 6,[35][36][37]…”
Section: B Defect Formation Energiesmentioning
confidence: 99%
“…It should be noted that all of these defects are in ground-state con-figurations, i.e. all the valence bands are full and all the conduction bands are empty; thus, the self-interaction and band gap error on the formation energy is expected to be small at DFT level, only a correction in the absolute position of the VBM is required (∆E VBM = −0.74 eV in the case of CdTe) 6,36 to consider it as a proper reference for the Fermi level. Under Te-rich growth conditions, for values of E F higher than VBM + 0.56 eV (point A in Figure 3), we find that the most stable configuration is the substitutional acceptor (P Te ) −1 .…”
Section: Self-compensation Model For P-doped Cdtementioning
confidence: 99%
“…This approach is justified because we consider finite-size effects at the DFT level. Moreover, quasiparticle corrections are largely invariant with respect to the supercell size 43,55,56 and, at the high-symmetry points their differences are up to 0.1 eV. The relaxation energies were calculated using 512-atom supercells.…”
Section: Dft + Gw Formalismmentioning
confidence: 99%
“…In order to investigate these large discrepancies among theoretical calculations, in the present work we investigate the formation energies, charge transition levels and quasiparticle defect states of (Te Cd ) in CdTe using the state-of-the-art DFT + GW formalism [40][41][42][43] , which is free of the well-known band gap error of DFT. According to our results, (Te Cd ) induces a deep level at VBM + 0.99 eV, exhibiting a negative-U effect.…”
Section: Introductionmentioning
confidence: 99%
“…In this work, we investigate the role of Sn and Ge as impurities in ZnTe. We calculate their formation energies and charge transition levels within the DFT + GW method, [42][43][44][45] which combines quasiparticle energies obtained within the GW approximation with total energy calculations based on the density functional theory (DFT). We find that under Zn-rich growth conditions the compensation mechanisms in Sn-and Ge-doped ZnTe are favorable for the formation of an isolated and halffilled intermediate-band, greatly enhancing the solar energy conversion efficiency by enabling the absorption of sub-bandgap photons in a two-step excitation process.…”
Section: Introductionmentioning
confidence: 99%