Pb1-xCdxTe和Pb1-xMnxTe三元合金的结构和电子性质
Structural and electronic properties of Pb1-xCdxTe and Pb1-xMnxTe ternary alloys
摘要：
本文对两种PbTe基三元合金Pb_（1-x）Cd_xTe和Pb_（1-x）Mn_xTe进行了系统的理论研究。首先，我们用从头算方法研究了CdTe-PbTe固溶体的晶体结构稳定性，预测了PbTe的岩盐结构转变为CdTe的锌盐结构的组成。用同样的方法研究了晶格常数与混晶中Cd（Mn）含量x的关系。所获得的晶格常数随x的减小与在两种合金中观察到的一致。用紧束缚方法计算了PbTe基三元化合物的能带结构。为了正确描述组成材料，提出了PbTe和MnTe块体晶体的新紧束缚参数化以及岩盐CdTe的紧束缚描述。对于这两个研究的三元合金，计算的带隙在L点的增加与x，在定性协议与光致发光测量在红外。结果还表明，在p型Pb_（1-x）Cd_xTe和Pb_（1-x）Mn_xTe混晶中，可以预期热电功率的增强。
英文摘要：
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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