The exceptionally low deformation potential is proposed as the key determinant for the high carrier mobility in α-phosphorene. This is related to its unique corrugated two-dimensional structure. Herein, we present a systematic first-principles density functional theory study on ten α-phosphorene isostructures by calculating the three key parameters of the carrier mobility. An electron mobility in the armchair direction with a value comparable to α-phosphorene is found in α-PAs, α-PCH, and α-AsCH, due to the structure-caused low deformation potential. The highest carrier mobility is predicted in α-graphane because of a two-orders-of-magnitude smaller deformation potential than the other isostructures. The low deformation potential can be correlated to the separation of charge carriers from neighbouring unit cells. This study highlights a feasible route to generating high mobility materials through deformation potential engineering.

中文翻译：

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α-磷烯同构中的高迁移率，变形势低。

提出了极低的形变潜力，作为α-磷光体中高载流子迁移率的关键决定因素。这与其独特的波纹二维结构有关。本文中，我们通过计算载流子迁移率的三个关键参数，对十种α-磷杂环戊烯同构进行了系统的第一性原理密度泛函理论研究。由于结构引起的低变形势，在α-PAs，α-PCH和α-AsCH中发现了在扶手椅方向上具有与α-磷烯相当的值的电子迁移率。在α-石墨烷中可以预测到最高的载流子迁移率，这是因为其变形势比其他同构异构体小两个数量级。较低的变形势可与电荷载流子与相邻单元电池的分离有关。