Electronic Structure and Carrier Mobility of Two-Dimensional α Arsenic Phosphide

Abstract

Using first-principles calculations, we investigate electronic structures of α arsenic phosphide under strain. It is a two-dimensional monolayer composed of an equimolar mixture of phosphorus and arsenic, whose multilayer correspondents were synthesized very recently.According to structure optimizations and phonon calculations, the α phase branches into three distinct allotropes. Monolayers of the 1 α and 3 α phases are direct-gap semiconductors with band gaps that are similar to that of the α phosphorene. They exhibit anisotrpic carrier mobility.Specifically, the 3 α phase exhibits the electron mobility of ~10,000 cm 2 V -1 s -1 , which is one order of magnitude larger than that for the α phosphorene. Likewise, their electronic structures display highly anisotropic behavior under strain different from that of the α phosphorene. The complex response under strain can be mostly understood in terms of the relative alignment of bonding and antibonding As-P states under a specific strain.

Arsenene and Antimonene: Two-Dimensional Materials with High Thermoelectric Figures of Merit

“…A series of studies has explored the electronic properties of arsenene and antimonene [23][24][25][26][27][28][29][30][31][32]. Thermal transport, on the other hand, was addressed in Ref.…”

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

“…However, based on the lattice configuration of the famous α‐phase phosphorene, one can construct many different elementary distributions for 2D binary P 0.5 As 0.5 alloys. Three of them have been considered as templates for searching possible crystal structures of 2D P 0.5 As 0.5 alloy by Fazel et al, namely, α 1 ‐AsP, α 2 ‐AsP and α 3 ‐AsP . If one takes the β‐phase of phosphorene into account, at least six fundamental crystal structures of 2D P 0.5 As 0.5 alloy can be constructed (α‐I, α‐II, α‐III, β‐I, β‐II and β‐III) , in which β‐II was confirmed as the most stable one.…”

Tuning structural, electronic, and magnetic properties of black-AsP monolayer by adatom adsorptions: A first principles study

“…The bandgap of AsP monolayer can be adjusted by the chemical compositions (As x P 1−x with x in the range of 0−0.83) [31]. As 0.5 P 0.5 monolayer has a modest direct bandgap, and a high carrier mobility of ∼14380 cm 2 ·V −1 ·s −1 [32,33], which makes it be an electron donor materials in excitonic solar cells. This fully shows that AsP monolayer has broad prospects in the application of photovoltaic devices.…”