论文标题
过渡金属二甲基化合物合金的高通量表征：热力学稳定性和电子带比对
High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment
论文作者
论文摘要
合金提供了一种调整过渡金属二甲化物（TMD）单层的许多特性的方法。尽管这些系统在许多情况下已经进行了彻底的研究，但对临界温度，相图和带边比对齐的基本了解仍然不完整。基于第一原理计算和合金簇的扩展，我们计算相图72 TMD单层合金并对混合行为进行分类。我们表明，在室温下，通常没有有序的阶段，但是存在一些合金，在室温下具有稳定的Janus阶段。此外，对于这些合金的子集，我们量化了带边缘的弯曲，并表明可以在边界阶段设定的范围内连续调谐混合合金的带缘位置。
Alloying offers a way to tune many of the properties of the transition metal dichalcogenide (TMD) monolayers. While these systems in many cases have been thoroughly investigated previously, the fundamental understanding of critical temperatures, phase diagrams and band edge alignment is still incomplete. Based on first principles calculations and alloy cluster expansions we compute the phase diagrams 72 TMD monolayer alloys and classify the mixing behavior. We show that ordered phases in general are absent at room temperature but that there exists some alloys, which have a stable Janus phase at room temperature. Furthermore, for a subset of these alloys, we quantify the band edge bowing and show that the band edge positions for the mixing alloys can be continuously tuned in the range set by the boundary phases.
