Theoretical investigations on the stability and electronic structures of two-dimensional group-IV ternary alloy monolayers
Theoretical investigations on the stability and electronic structures of two-dimensional group-IV ternary alloy monolayers
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DOI：
10.1116/1.4980048
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发表时间：
2017-04
期刊：
影响因子：
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通讯作者：
T. Akiyama;Go Yoshimura;K. Nakamura;T. Ito
中科院分区：
文献类型：
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作者：
T. Akiyama;Go Yoshimura;K. Nakamura;T. Ito
采用基于密度泛函理论的电子结构计算方法，系统地研究了IV族三元合金单分子膜的结构稳定性和电子性质。我们的计算表明，屈曲的配置是稳定的，在一个广泛的组成范围内，除碳纳入单分子膜。计算的过剩能量被发现是可比的体相，表明三元合金单层的结晶性是类似的体相。能带结构的分析还表明，在SixGeySn1−x−y单层中出现了几乎线性的带色散，在K点处有一个狄拉克锥（类似于石墨烯），而在其他单层中则形成了能隙。这些结果表明，控制组分的能力是非常重要的定制的第IV族三元合金单层的电子性质。第IV族三元合金单层的结构稳定性和电子性质的系统研究，基于密度泛函理论的电子结构计算。我们的计算表明，屈曲的配置是稳定的，在一个广泛的组成范围内，除碳纳入单分子膜。计算的过剩能量被发现是可比的体相，表明三元合金单层的结晶性是类似的体相。能带结构的分析还表明，在SixGeySn1−x−y单层中出现了几乎线性的带色散，在K点处有一个狄拉克锥（类似于石墨烯），而在其他单层中则形成了能隙。这些结果表明，控制组合物的能力是非常重要的定制的第四组三元合金单层的电子性能。
The structural stability and electronic properties of group-IV ternary alloy monolayers are systematically investigated by using electronic structure calculations based on the density functional theory. Our calculations demonstrate that the buckled configuration is stabilized over a wide composition range with the exception of carbon-incorporated monolayers. The calculated excess energy is found to be comparable to that of the bulk phase, indicating that the miscibility of ternary alloy monolayers is similar to that of the bulk phase. The analysis of band structures also reveals that an almost linear band dispersion with a Dirac cone at the K point (similar to graphene) appears in the SixGeySn1−x−y monolayer, while an energy gap is formed in other monolayers. These results suggest that the ability to control composition is important for tailoring the electronic properties of group-IV ternary alloy monolayers.The structural stability and electronic properties of group-IV ternary alloy monolayers are systematically investigated by using electronic structure calculations based on the density functional theory. Our calculations demonstrate that the buckled configuration is stabilized over a wide composition range with the exception of carbon-incorporated monolayers. The calculated excess energy is found to be comparable to that of the bulk phase, indicating that the miscibility of ternary alloy monolayers is similar to that of the bulk phase. The analysis of band structures also reveals that an almost linear band dispersion with a Dirac cone at the K point (similar to graphene) appears in the SixGeySn1−x−y monolayer, while an energy gap is formed in other monolayers. These results suggest that the ability to control composition is important for tailoring the electronic properties of group-IV ternary alloy monolayers.