2D water, confined by atomically flat layered materials, may transit into various crystalline phases even at room temperature. However, to gain full control over the state, we should not only confine water in out of plane direction but also restrict its motion, forming clusters or ribbons. One way do this is using an electric field, particular intrinsic field adjacent polar material. We have fo...

Gradient-corrected density functional theory (DFT) computations were performed to investigate the geometry, electronic property, formation energy, and reactivity of Stone-Wales (SW) defects in zigzag-edge and armchair-edge boron nitride nanoribbons (BNNRs). The formation energies of SW defects increase with an increase in the widths of BNNRs and are orientation-dependent. SW defects considerabl...

First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are under compressive edge stress while zigzag BNNRs are under tensile edge stress. The intrinsic spin-polarization and edge saturation play important roles in mo...