ANTISITE DEFECTS IN SB2-XBIXTE3 MIXED-CRYSTALS
ANTISITE DEFECTS IN SB2-XBIXTE3 MIXED-CRYSTALS
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DOI：
10.1016/0022-3697(88)90130-8
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发表时间：
1988-01-01
影响因子：
4
通讯作者：
STOLZER, M
中科院分区：
文献类型：
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作者：
STARY, Z;HORAK, J;STOLZER, M
在Sb2 − xBixTe 3的层状混晶中，考虑了两种类型的点缺陷：反位缺陷Bi′ Te和Sb′Te。使用先前确定的自由载流子浓度的混合晶体和量子化学计算的结果，已经提出了一个模型，它使人们能够确定的反位缺陷的形成能量和它们的浓度为各种值的x。结果表明，Sb′ Te缺陷浓度在0<x<2的范围内随Bi原子含量的增加而单调减小，而Bi′ Te缺陷浓度在x = 0.5时出现最大值.结构参数的变化也解释了量子化学计算的条款。
In layered mixed crystals ofSb2−xBixTe3two types of point defect are considered: the antisite defects Bi′Teand Sb′Te. Using previously determined free carrier concentrations in the mixed crystals and the results of quantum chemical calculations, a model has been proposed which enables one to determine the energy of formation of the antisite defects and their concentrations for various values ofx. The results show that the Sb′Te-defect concentration decreases monotonically with increasing content of Bi atoms in the whole region 0<x<2, while the Bi′Te-defect concentration goes through a maximum atx= 0.5. Changes in the structural parameters are also explained in terms of the quantum chemical calculations.