Electronic and Excitonic Properties of MSi2Z4 Monolayers
Electronic and Excitonic Properties of MSi2Z4 Monolayers
Wozniak, T.; Asghar, U.-E.-H.; Paulo, E. F. J.; Ramzan, M. S.; Kuc, A. B.
Abstract
MA2Z4 monolayers form a new class of hexagonal non-centrosymmetric materials hosting extraordinary spin-valley physics. While only two compounds (MoSi2N4 and WSi2N4) were recently synthesized, theory predicts interesting (opto)electronic properties of a whole new family of such two-dimensional materials. Here, the chemical trends of band gaps and spin-orbit splittings of bands in selected MSi2Z4 (M = Mo, W; Z = N, P, As, Sb) compounds are studied from first-principles. Effective Bethe-Salpeter-equation-based calculations reveal high exciton binding energies. Evolution of excitonic energies under external magnetic field is predicted by providing their effective g-factors and diamagnetic coefficients, which can be directly compared to experimental values. In particular, large positive g-factors are predicted for excitons involving higher conduction bands. In view of these predictions, MSi2Z4 monolayers yield a new platform to study excitons and are attractive for optoelectronic devices, also in the forms of heterostructures. In addition, a spin-orbit induced bands inversion is observed in the heaviest studied compound, WSi2Sb4, a hallmark of its topological nature.
-
Small 19(2023)19, 2206444
DOI: 10.1002/smll.202206444
Cited 13 times in Scopus -
Forschungsdaten in externem Daten-Repositorium
Publication year 2023
License: CC-BY-3.0
Hosted on NOMAD: Link to location
DOI: 10.17172/NOMAD/2023.01.20-1
Permalink: https://www.hzdr.de/publications/Publ-35335