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1 2010

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Nature of gallium deep centres in lead telluride based semiconductors

Petrenko T. L., Plyatsko S. V.

Opto-Electronics Review

2010

Vol. 18, No. 3

310-317

Doped with Ga lead telluride was taken as a model object to explain the nature of group-III deep levels in IV-VI semiconductors and to elucidate the vapour phase doping mechanism. For this goal, interaction of various gallium-containing molecules with defect-free crystal as well as with native defects in PbTe was considered. Formation energies for different point defects created in PbTe as a result of interaction the Ga2Te molecules, Ga2 dimers and single Ga atoms with a host crystal were calculated using density functional theory. Particularly GaPb and Gai together with formation of accompanied self interstitials Pbi in various charge states were examined. In addition we propose the new type of defects - the impurity complex (2Ga)Pb which looks like <111>-oriented gallium dumbbell. Calculations suggest the double donor behaviour and DX-like properties of this defect together with extremely low formation energy values. Namely, (2Ga)Pb centres are preferably formed under Ga2Te doping while (Ga2)Pb+Pbi ones are formed under Ga2 or Ga doping. In all cases, formation energies are negative and resulting defect concentration is determined by reaction kinetics only. Mechanisms of the lead vacancy compensation with the vapour phase doping are considered as well.