MA$_2$Z$_4$ Family Heteorstructures: Promises and Prospects (2304.02802v3)

Abstract: Recent experimental synthesis of ambient-stable MoSi2N4 monolayer have garnered enormous research interests. The intercalation morphology of MoSi2N4 - composed of a transition metal nitride (Mo-N) inner sub-monolayer sandwiched by two silicon nitride (Si-N) outer sub-monolayers - have motivated the computational discovery of an expansive family of synthetic MA2Z4 monolayers with no bulk (3D) material counterpart (where M = transition metals or alkaline earth metals; A = Si, Ge; and N = N, P, As). MA2Z4 monolayers exhibit interesting electronic, magnetic, optical, spintronic, valleytronic and topological properties, making them a compelling material platform for next-generation device technologies. Furthermore, heterostructure engineering enormously expands the opportunities of MA2Z4. In this review, we summarize the recent rapid progress in the computational design of MA2Z4-based heterostructures based on first-principle density functional theory (DFT) simulations - a central \emph{work horse} widely used to understand the physics, chemistry and general design rules for specific targeted functions. We systematically classify the MA2Z4-based heterostructures based on their contact types, and review their physical properties, with a focus on their performances in electronics, optoelectronics and energy conversion applications. We review the performance and promises of MA2Z4-based heterostructures for device applications that include electrical contacts, transistors, spintronic devices, photodetectors, solar cells, and photocatalytic water splitting. This review unveils the vast device application potential of MA2Z4-based heterostructures, and paves a roadmap for the future experimental and theoretical development of MA2Z4-based functional heterostructures and devices.