论文标题
单层盖$ _3 $，caas $ _3 $，baas $ _3 $的带对齐
Band alignment of monolayer CaP$_3$, CaAs$_3$, BaAs$_3$ and the role of $p$-$d$ orbital interactions in the formation of conduction band minima
论文作者
论文摘要
最近，已经通过中等带隙，良好的吸收特性和携带者的迁移率预测了许多基于磷磷酸和阿森烯的新的二维（2D）材料。对于杂结型应用，重要的是要了解这些新2D材料的相对带对齐。我们报告了冰帽$ _3 $，caas $ _3 $和baas $ _3 $单层理论水平（G $ _0 $ w $ _0 $）的带对齐方式，根据电子亲和力规则计算隔离单层的频段偏移。我们的计算表明，单层帽$ _3 $，CAAS $ _3 $和BAAS $ _3 $所有型号II（交错）杂项。它们的准粒子间隙分别为2.1（直接），1.8（直接）和1.5 eV（间接）。我们还根据化学键分析检查了电子结构的趋势。我们表明，单层Baas $ _3 $中的间接频段差距是由相对强的$ 3p $ - ba $ 5D $ 5D $键合互动引起的，该交互稳定了传导带，从$γ$和$ s $之间的$γ$点稳定下来。
Recently, a number of new two-dimensional (2D) materials based on puckered phosphorene and arsenene have been predicted with moderate band gaps, good absorption properties and carrier mobilities superior to transition metal dichalcogenides. For heterojunction applications, it is important to know the relative band alignment of these new 2D materials. We report the band alignment of puckered CaP$_3$, CaAs$_3$ and BaAs$_3$ monolayers at the quasiparticle level of theory (G$_0$W$_0$), calculating band offsets for isolated monolayers according to the electron affinity rule. Our calculations suggest that monolayer CaP$_3$, CaAs$_3$ and BaAs$_3$ all form type-II (staggered) heterojunctions. Their quasiparticle gaps are 2.1 (direct), 1.8 (direct) and 1.5 eV (indirect), respectively. We also examine trends in the electronic structure in the light of chemical bonding analysis. We show that the indirect band gap in monolayer BaAs$_3$ is caused by relatively strong As $3p$ - Ba $5d$ bonding interactions that stabilize the conduction band away from the $Γ$ point between $Γ$ and $S$.
