Computational discovery of single-layer III-V materials

Abstract

Single-layer materials open up tremendous opportunities for nanoelectronic devices. Using a first-principles design approach we identify a previously unrecognized family of single-layer III-V materials. We determine their energetic and dynamical stability, identify a surprising reconstruction, and calculate their electronic properties using a hybrid density functional and the ${G}_{0}{W}_{0}$ method. Finally, we find that metal substrates stabilize these as-yet hypothetical materials. Our results provide guidance for experimental synthesis efforts and future searches of single-layer materials suitable for device applications.