Related papers: Experimental formation of monolayer group-IV monoc…
The electronic, the thermal, and the optical properties of hexagonal MgX monolayers (where X=C, N, and O) are investigated via first principles studies. Ab-initio molecular dynamic, AIMD, simulations using NVT ensembles are performed to…
Motivated by the fact that septuple-atomic-layer MnBi$_2$Te$_4$ can be structurally viewed as the combination of double-atomic-layer MnTe intercalating into quintuple-atomic-layer Bi$_2$Te$_3$, we present a general approach of constructing…
We present a comprehensive study of the band alignments of two-dimensional (2D) semiconducting materials and highlight the possibilities of forming momentum-matched type I, II and III heterojunctions; an enticing possibility being atomic…
Lateral heterostructures of 2D transition metal dichalcogenide offer a powerful platform to investigate photonic and electronic phenomena at atomically sharp interfaces. However, their controlled engineering, including tuning lateral domain…
Monolayer transition metal dichalcogenides (TMDs) exhibit high nonlinear optical (NLO) susceptibilities. Experiments on MoS$_2$ have indeed revealed very large second-order ($\chi^{(2)}$) and third-order ($\chi^{(3)}$) optical…
Two-dimensional materials that exhibit spontaneous electric polarization are of notable interest for functional materials. However, despite many two-dimensional polar materials are predicted in theory, the number of experimentally confirmed…
Monolayer transition metal dichalcogenides (e.g., MoS2) exhibit exceptionally large optical nonlinearities for high-order nonlinear light generation (NLG), yet their inherent atomic thickness fundamentally limits light-matter interactions…
Self-assembled monolayers of polyalanine $\alpha$-helices exhibit distinct structural phases with implications for chiral-induced spin selectivity. We combine scanning tunneling microscopy and theoretical modeling to reveal how chiral…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
2D van der Waals materials have rich and unique functional properties, but many are susceptible to corrosion under ambient conditions. Here we show that linear alkylamines are highly effective in protecting the optoelectronic properties of…
The optical properties of transition metal dichalcogenide monolayers are widely dominated by excitons, Coulomb-bound electron-hole pairs. These quasi-particles exhibit giant oscillator strength and give rise to narrow-band, well-pronounced…
Monolayer transition metal dichalcogenides (TMDs) are the first truly two-dimensional (2D) semiconductor, providing an excellent platform to investigate light-matter interaction in the 2D limit. Apart from fundamental scientific…
Moir\'e superlattices of van der Waals heterostructures provide a powerful new way to engineer the electronic structures of two-dimensional (2D) materials. Many novel quantum phenomena have emerged in different moir\'e heterostructures,…
Ferroelectricity is usually found in compound materials composed by different elements. Here, based on first-principles calculations, we reveal the first example of spontaneous electrical polarization and ferroelectricity in stable…
Compounds from groups IV and V have been the focus of recent research due to their impressive physical characteristics and structural stability. In this study, the MX monolayers (M=Sn, Pb; N=P, As) are investigated with first-principles…
Manipulation of spin-polarized electronic states of two-dimensional (2D) materials under ambient conditions is necessary for developing new quantum devices with small physical dimensions. Here, we explore spin-dependent electronic…
The number of atomic layers confined in a two-dimensional structure is crucial for the electronic and magnetic properties. Single-layer and bilayer $J_{\rm eff} = 1/2$ square lattices are well-known examples where the presence of the extra…
First-principle calculations with different exchange-correlation functionals, including LDA, PBE and vdW-DF functional in form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two dimensional…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
Twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure--belonging to symmetry group P3m1--and an out-of-plane…