Clustering of highly lattice-mismatched semiconductor alloys has attracted considerable interest recently. However, strong internal strains and cluster variety are the main disadvantages of such alloys. Zinc blende ZnB^VI-rich Cd_xZn_1−xO_yB^VI_1−y (B^VI = S, Se, Te) with 4O10Cd identical clusters are proposed to resolve these problems. The decrease in the internal strains is a cause of the cluster formation in ZnS- and ZnSe-rich alloys. The favorable CdO and ZnTe bonding is an additional reason for the cluster occurrence in ZnTe-rich alloys. The cohesive energies of CdSe and ZnSe, stiffness coefficients, bond stretching and bond bending elastic constants of CdSe are calculated. The majority of Cd and oxygen atoms should be in 4O10Cd clusters up to 800°C if the ZnS- and ZnSe-rich alloy contents are, respectively, y ≥ 2.5 × 10⁻⁴ and y > 3 × 10⁻⁴, and x ≈ 2.5y. The obtained results demonstrate that Cd_xZn_1−xO_yB^VI_1−y materials are promising semiconductors with significantly reduced internal strains and identical polyatomic clusters containing oxygen tetrahedrons.

近来，高度晶格失配的半导体合金的团簇引起了相当大的兴趣。但是，强内部应变和团簇变化是此类合金的主要缺点。富锌混合Zn B ^VI的Cd _x Zn _1-x O _y B ^VI _1-y （B ^VI 为了解决这些问题，建议使用具有4O10Cd相同簇的S，Se，Te）。内部应变的减少是在富含ZnS和ZnSe的合金中形成团簇的原因。CdO和ZnTe的良好键合是富ZnTe合金中出现团簇的另一个原因。计算了CdSe和ZnSe的内聚能，刚度系数，键拉伸和键弯曲弹性常数。多数Cd和氧原子的应在4O10Cd群集最多至800℃，如果的ZbS-和ZnSe基富合金含量分别是ÿ  ≥2.5×10 ^-4和ÿ  > 3×10 ^-4，和X  ≈ 2.5 ÿ。所得结果表明Cd _x Zn_1-x O _y B ^VI _1-y 材料是有前途的半导体，具有显着降低的内部应变和包含氧四面体的相同多原子簇。