Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considerednanosheets were examined in detail. The side oxygen atoms of the O3 mole...

Stanene, a two-dimensional topological insulator composed of Sn atoms in a hexagonal lattice, is a promising contender to Si in nanoelectronics. Currently it is still a significant challenge to achieve large-area, high-quality monolayer stanene. We explore the potential of Ag(111) surface as an ideal substrate for the epitaxial growth of monolayer stanene. Using first-principles calculations, w...

Newly discovered two-dimensional tin, named stanene, has been theoretically predicted and found to have unique electronic properties. Stanene is found to have a buckled structure which could be a key structure against chemical reactivity. Hence, the reactivity of stanene against key air pollutants NO, NO2, SO, SO2, CO, and CO2 is investigated within first principles calculations. The results sh...

Structural and electronic properties of two-dimensional stanene and graphene heterostructure (Sn/G) are studied by using first-principles calculations. Various supercell models are constructed in order to reduce the strain induced by the lattice mismatch. The results show that stanene interacts overall weakly with graphene via van der Waals (vdW) interactions. Multiple phases of different cryst...

For topological insulators to be implemented in practical applications, it is a prerequisite to select suitable substrates that are required to leave insulators' nontrivial properties and sizable opened band gaps (due to spin-orbital couplings) unaltered. Using ab initio calculations, we predict that Ge(111) surface qualified as a candidate to support stanene sheets, because the band structure ...

Stanene is one of most important of 2D materials due to its potential to demonstrate room temperature topological effects due to opening of spin-orbit gap. In this pursuit we report synthesis and investigation of optical properties of stanene up to few layers, a two-dimensional hexagonal structural analogue of graphene. Atomic scale morphological and elemental characterization using HRTEM equip...

A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the lattice thermal conductivity of stanene. A much lower thermal conductivity (11.6 W/mK) is observed in stanene, which indicates higher thermoelectric efficiency ...

Using the phonon Boltzmann transport formalism and density functional theory based calculations, we show that stanene has a low thermal conductivity. For a sample size of 1 × 1 μm(2) (L × W), the lattice thermal conductivities along the zigzag and armchair directions are 10.83 W m(-1) K(-1) and 9.2 W m(-1) K(-1) respectively, at room temperature, indicating anisotropy in thermal transport. The ...

Following the first experimental realization of graphene, other ultrathin materials with unprecedented electronic properties have been explored, with particular attention given to the heavy group-IV elements Si, Ge and Sn. Two-dimensional buckled Si-based silicene has been recently realized by molecular beam epitaxy growth, whereas Ge-based germanene was obtained by molecular beam epitaxy and m...

The search for quantum spin Hall (QSH) insulators with high stability, large and tunable gap and topological robustness, is critical for their realistic application at high temperature. Using first-principle calculations, we predict the cyanogen saturated stanene SnCN as novel topological insulators material, with a bulk gap as large as 203 meV, which can be engineered by applying biaxial strai...