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arXiv · 1203.4763

Structural and electronic properties of Pb1-xCdxTe and Pb1-xMnxTe ternary alloys

Malgorzata Bukala·Piotr Sankowski·Ryszard Buczko·Perla Kacman
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Abstract

A systematic theoretical study of two PbTe-based ternary alloys, Pb1-xCdxTe and Pb1-xMnxTe, is reported. First, using ab initio methods we study the stability of the crystal structure of CdTe - PbTe solid solutions, to predict the composition for which rock-salt structure of PbTe changes into zinc-blende structure of CdTe. The dependence of the lattice parameter on Cd (Mn) content x in the mixed crystals is studied by the same methods. The obtained decrease of the lattice constant with x agrees with what is observed in both alloys. The band structures of PbTe-based ternary compounds are calculated within a tight-binding approach. To describe correctly the constituent materials new tight-binding parameterizations for PbTe and MnTe bulk crystals as well as a tight-binding description of rock-salt CdTe are proposed. For both studied ternary alloys, the calculated band gap in the L point increases with x, in qualitative agreement with photoluminescence measurements in the infrared. The results show also that in p-type Pb1-xCdxTe and Pb1-xMnxTe mixed crystals an enhancement of thermoelectrical power can be expected.

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Malgorzata Bukala, Piotr Sankowski, Ryszard Buczko, Perla Kacman. 2012-03-21. Structural and electronic properties of Pb1-xCdxTe and Pb1-xMnxTe ternary alloys. https://doi.org/10.1103/physrevb.86.085205

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