Strain-tunable electronic and optical properties of BC monolayer.

Two-dimensional layered nanostructures with unique electronic and optical properties may hold great potential in nanoelectronics and optoelectronics applications. In this work, structural stability, elastic, electronic, and optical properties of BC monolayers have been investigated using a first-principles study. The BC monolayer can be regarded as a series of hexagonal C rings with the connections of B atoms, which has been tested to be highly dynamically stable.

Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene.

A traditional doping technique plays an important role in the band structure engineering of two-dimensional nanostructures. Since electron interaction is changed by doping, the optical and electrochemical properties could also be significantly tuned. In this study, density functional theory calculations have been employed to explore the structural stability, and electronic and optical properties of B-doped phosphorene.

Structural, elastic, electronic, and optical properties of the tricycle-like phosphorene.

Phosphorene exhibits great potential applications in nanoelectronics due to its relatively large and direct band gap and good charge carrier mobility, and thus has attracted extensive attentions over the past few years. In this study, a novel hybrid phosphorene with a tricycle-like bulge is proposed using density functional theory calculations. Herein, structural stability, elastic, electronic, and optical properties have been addressed.

Structural and electronic properties of ZnO/GaN heterostructured nanowires from first-principles study.

ZnO/GaN alloys have exceptional photocatalytic applications owing to their suitable band gaps corresponding to the range of visible light wavelength and thus have attracted extensive attention over the past few years. In this study, the structural stabilities and electronic properties of core/shell, biaxial, and super-lattice ZnO/GaN heterostructured nanowires have been investigated by means of first-principles calculations based on the density functional theory. The effects of the nanowire size, the GaN ratio, and strain have been explored.