论文标题
过渡金属二甲基合金中产生的拓扑绝缘阶段
Topological insulating phase arising in transition metal dichalcogenide alloy
论文作者
论文摘要
过渡金属二分裂基因材料已成为针对技术应用和基本问题的众多研究的主题。相比之下，单层PTSE2是一个具有琐碎带隙的半导体，其对应物为25％的SE原子，由Hg代替Hg，PT2HGSE3（Jacutingaite，一种天然发生的矿物），是一个2D拓扑隔热器，带有大带gap。基于AB-Initio计算，我们研究了PT（HGXSE1-X）2中的能量稳定性和拓扑跃迁作为合金浓度的函数，以及PTSE2宿主中嵌入的HG原子的分布。我们的发现揭示了拓扑阶段相对于合金浓度和稳健性，尊重Hg的分布。通过我们的AB-Initio结果和缺陷波函数渗透模型的组合，我们估计拓扑转换的随机合金浓度阈值仅为9％。我们的结果扩大了在随机合金系统中可能搜索非平凡拓扑阶段的可能搜索。
Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental issues. Single-layer PtSe2 is a semiconductor with a trivial bandgap, in contrast, its counterpart with 25% of Se atoms substituted by Hg, Pt2HgSe3 (jacutingaite, a naturally occurring mineral), is a 2D topological insulator with a large bandgap. Based on ab-initio calculations, we investigate the energetic stability, and the topological transition in Pt(HgxSe1-x)2 as a function of alloy concentration, and the distribution of Hg atoms embedded in the PtSe2 host. Our findings reveal the dependence of the topological phase with respect to the alloy concentration and robustness with respect distribution of Hg. Through a combination of our ab-initio results and a defect wave function percolation model, we estimate the random alloy concentration threshold for the topological transition to be only 9%. Our results expand the possible search for non-trivial topological phases in random alloy systems.
