Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSiN
arXiv:2107.10126 · doi:10.1038/s41524-022-00815-6
Abstract
The electronic structure of two-dimensional (2D) materials are inherently prone to environmental perturbations, which may pose significant challenges to their applications in electronic or optoelectronic devices. A 2D material couples with its environment through two mechanisms: local chemical coupling and nonlocal dielectric screening effects. The local chemical coupling is often difficult to predict or control experimentally. Nonlocal dielectric screening, on the other hand, can be tuned by choosing the substrates or layer thickness in a controllable manner. Therefore, a compelling 2D electronic material should offer band edge states that are robust against local chemical coupling effects. Here it is demonstrated that the recently synthesized MoSiN is an ideal 2D semiconductor with robust band edge states protected from capricious environmental chemical coupling effects. Detailed many-body perturbation theory calculations are carried out to illustrate how the band edge states of MoSiN are shielded from the direct chemical coupling effects, but its quasiparticle and excitonic properties can be modulated through the nonlocal dielectric screening effects. This unique property, together with the moderate band gap and the thermodynamic and mechanical stability of this material, paves the way for a range of applications of MoSiN in areas including energy, 2D electronics, and optoelectronics.
References in corpus (9)
- Observation of giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
- Tunable Phase Boundaries and Ultra-Strong Coupling Superconductivity in Mirror Symmetric Magic-Angle Trilayer Graphene
- Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles
- Truncation of Periodic Image Interactions for Confined Systems
- Valley-dependent properties of monolayer MoSiN, WSiN and MoSiAs
- Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations
- Valley pseudospin in monolayer MoSi2N4 and MoSi2As4
- Non-uniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality
- Remarkable band gap renormalization via dimensionality of the layered material C3B