An Investigation of Monolayer As_1−xP_x Solid Solutions: From a Theoretical Perspective

Abstract Phase stability and disordered solid solutions should be noticed in theoretical works due to the operating temperature up to several hundred Kelvin in the normal growth process. To better understand the properties of monolayer As_1−xP_x solid solutions, the phase diagram and properties of both ordered and disordered structures are investigated from a theoretical perspective. It is found that monolayer As_1−xP_x prefer phase‐separating structures at low temperatures and will form disordered solid solutions with temperature elevating. Considering that random atomic arrangement will destroy the inner symmetry of structures, disordered solid solutions are expected to hold piezoelectric properties which are not available in the phase‐separating ordered structures. The strains induced properties are examined which could give a detailed picture of the electronic and catalytic properties. Here, the systematic investigation of As_1−xP_x will be valuable for understanding monolayer As_1−xP_x solid solutions and is believed to set a tone for applications in further electronics and optoelectronic applications.