Structural and electronic properties of single- and double-walled BeN4 nanotubes: First-principles calculations

Abstract

The structural and electronic properties of single- and double-walled BeN4 nanotubes are studied using first-principles calculations. Two sets of single-walled BeN4 nanotubes, namely, (n,0) and (0,n) are formed by rolling up the BeN4 sheets along two different sides into a cylinder. The cohesive energies and molecular dynamics simulations confirm the thermal stability of BeN4 nanotubes. The (n,0) BeN4 nanotubes exhibit semiconducting properties with non-zero band gaps. Their band gaps are dependent on the tube size. The band gap of (0,n) BeN4 nanotubes is not considerable and these tubes behave as semimetals. The double-walled BeN4 nanotubes with interlayers larger than 3 Å are energetically favorable. These nanotubes show semiconducting and semimetallic properties depending on their chirality. The results propose BeN4 nanotubes with various electronic properties to use in future nanoelectronic devices.