Characterization of two-dimensional Ga1−xAlxN ordered alloys with varying chemical composition

Similar to bulk semiconductors, alloying suggests a promising strategy to tailor the fundamental properties oftwo-dimensional (2D) systems with constituent composition. In that sense, detailed understanding of atomicstructure and stability analysis are required to predict and design new 2D alloys. In this paper, we analyze thestructural, mechanical, electronic, thermal, and optical properties of monolayer Ga1−xAlxN ordered alloys forvarying concentration by usingab initiomethods. Following the determination of ground state geometries bytaking into account the possibility of segregation, we investigate the stability of the considered structures byphonon spectrum analysis and high temperature molecular dynamics calculations. Our results indicate that theproperties of 2D Ga1−xAlxN can be modified continuously by controlling the Al concentration. Tunability of thedesired properties broadens the possible usage of 2D semiconductors in nanoscale applications.