Computational Study of Ge and Sn Doping of CdTe

Journal Article · Wed Feb 01 04:00:00 EST 2006 · Journal of Applied Physics, 99(3):033704

DOI:https://doi.org/10.1063/1.2168237· OSTI ID:878660

Jaffe, John E

The formation and ionization energies of substitutional Ge and Sn dopants in CdTe are calculated in supercell model within the local density approximation (LDA) to density functional theory. Doping on both the Cd and Te sublattices are considered, but the formation energy of both defects is predicted to be much lower on the Cd site under most growth conditions. Ge and Sn on the Cd sites are predicted to be deep donors and hole traps with defect ionization levels near the midgap, with Ge slightly lower than Sn, in good agreement with experiments. Ge and Sn on the Te sites are predicted to be shallow acceptors.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 878660
• Report Number(s): PNNL-SA-45078; NN2001000
• Journal Information: Journal of Applied Physics, 99(3):033704, Journal Name: Journal of Applied Physics, 99(3):033704 Journal Issue: 3 Vol. 99; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
DEFECTS
FUNCTIONALS
IONIZATION
PHYSICS