Tailoring electronic properties of multilayer phosphorene by siliconization

Abstract

Controlling the thickness dependence of electronic properties for two-dimensional (2d) materials is among the primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si interaction with multilayer phosphorene (2d-P) can result in the formation of highly stable 2d-SiP and 2d-SiP compounds with a weak interlayer interaction. Our analysis demonstrates that these systems are semiconductors with band gap energies that can be governed by varying the thicknesses and stacking arrangements. Specifically, the siliconization of phosphorene allows designing 2d-SiP materials with a significantly weaker thickness dependence of electronic properties than that in 2d-P and to develop ways for their tailoring. We also reveal the spatial dependence of electronic properties for 2d-SiP highlighting the difference in the effective band gaps for different layers. Particularly, our results show that the central layers in the multilayer 2d systems determine their overall electronic properties, while the role of the outermost layers is noticeably smaller.

Suppression of surfaces states at cubic perovskite (001) surfaces by CO2 adsorption

“…Although LDOS in known to provide a good insight into the spatial distribution of electronic properties, 31,35,66,67 the computed quantity can be affected by the limitations of the projection scheme utilizing spherical approximation of the Wigner-Seitz cells. 68 In particular, the surface charge densities estimated from the layer-resolved LDOS (see Fig.…”

Energy, Phonon, and Dynamic Stability Criteria of Two-Dimensional Materials

“…Despite this, recent studies have shown that the prediction of vdW forces remains the challenge despite new developments in the vdW field. [50][51] Specifically, it has been shown that all common approaches to treat vdW forces overestimate interlayer interaction energy in layered systems when compared to diffusion Monte-Carlo simulations. 50 Moreover, existing XC functional has a limitation to describe chemical potentials of elemental reference states.…”

Thin Films of SiP Lamellar Alloys: A First Step toward 2D SiP

“…The synthesis of 2D SiP by mechanical exfoliation of the bulk material appears thus to be feasible. By using molecular dynamics calculations, Zhang et al 9 showed that 2D SiP is dynamically and thermodynamically stable even at 900 K. Moreover, it was found that the electronic/optical properties of 2D SixPy alloys 10 can be tuned either by varying the thickness 8,11 , the stacking 11 or by application of an in-plane strain 8,12,13,14 . Interestingly, a transition from an indirect to a direct bandgap has been predicted when SiP is thinned down to a monolayer 8,9 .…”