Structural Transition in Layered As_1–xP_x Compounds: A Computational Study

Abstract

As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We use ab initio density functional theory to optimize the geometry, determine the electronic structure, and identify the most stable allotropes as a function of composition. Since pure black phosphorus and pure grey arsenic monolayers differ in their equilibrium structure, we predict a structural transition and a change in frontier states, including a change from a direct-gap to an indirect-gap semiconductor, with changing composition.

A promising two-dimensional channel material: monolayer antimonide phosphorus

“…The difference between our result and that of Ref. [32] is caused by different calculation method. Does Sb1−xPx (0 ≤ x ≤ 0.25) monolayer have high mobility, similar to Sb0.75P0.25 and antimonene?…”

“…Meanwhile, although the mobility of BP meets the requirement for FET applications, it remains lower than that of silicon (1,400 cm 2 V −1 s −1 ), AlGaN (2,000 cm 2 V −1 s −1 ), and InP (5,400 cm 2 V −1 s −1 ). Last year, α-As1−xPx (0.17 < x < 1) was fabricated adopting alloying strategy [31], even though the α-As1−xPx is theoretically predicted to transit from α to β phase at x = 0.93 [32]. Thus, tuning the carrier mobility of phosphorene is feasible through general alloying strategy experimentally.…”

First-principles study of the structures and fundamental electronic properties of two-dimensional P0.5As0.5alloy

“…The most stable one depends on the given lattice configuration. From the results of α‐ and β‐ configurations, we can see that the structure with the largest number of P‐P/As‐As bonds is the most stable one . However, our results indicate that the structure with the largest number of P‐P/As‐As bonds does not always have the highest stability for other lattice configurations.…”

Semiconductor-topological insulator transition of two-dimensional SbAs induced by biaxial tensile strain

“…in order to reveal intriguing possibilities to tune the electronic properties of SbAs by changing the honeycomb crystal structures. These five 2D models are potentially stable because they either correspond to an individual layer of bulk SbAs (buckled β phase) or are predicted as stable allotropes of other 2D group VA nanosheets [39][40][41].…”