2D Janus TeMoZAZ’ (A = Si,Ge; Z,Z’ = N, P, As; Z ≠ Z'): First‐Principles Insight into the Electronics, and Piezoelectric Properties

Abstract

AbstractJanus materials possess a diverse array of properties resulting from the breaking of mirror and inversion symmetries, holding significant potential for nanodevices. This study explores the novel TeMoZAZ' (A = Si,Ge; Z,Z' = N, P, As; Z ≠ Z') monolayers derived from the MoA2Z4 monolayer. Utilizing first‐principles calculations, the stability, electronic, transport, mechanical, and piezoelectric properties of the TeMoZAZ' monolayers are investigated. Among the 12 investigated structures, only five‐ TeMoNSiP, TeMoNSiAs, TeMoPSiAs, TeMoAsSiP and TeMoAsGeP monolayers‐ are found to be stable. The electronic properties analysis reveals metallic behavior in the TeMoNSiAs monolayer, while the remaining structures exhibit indirect or direct band gap semiconductor properties. Futher examination of the semiconducting monolayers indentifies the TeMoAsSiP monolayer with notably high hole carrier mobility along the y‐direction, reaching up to 3622.33 cm2 s−1 V−1. Moreover, investigation into the piezoelectric properties of these four semiconductor structures suggests their suitability for diverse applications in piezoelectric devices. Additionally, the effects of biaxial strain on the electronic and piezoelectric properties of these four semiconductor structures are explored. These findings propose a novel approach for designing 2D Janus materials, expanding the repertoire of 2D MA2Z4‐based Janus family and offering promising candidates for optoelectronic devices, wearable devices, and electromechanical systems.