Sensory characteristics of zig-zag (6,0) BN and SiC nanotubes: Ab-initio calculation

In this work, we have been investigated the sensor properties of (6, 0) zig-zag BN and SiC nanotubes by first principle density functional theory (DFT) calculations. The band gap variations with hydrogen adsorption of nanotubes are performed using the CASTEP program package which is DFT code, operating in a plane-wave basis set. The generalized gradient approximation (GGA)[3] is used with the exchage-correlation potential by Wang and Perdew (PW91). The electron-ion interaction was considered in the ultrasoft pseudopotential. The estimated results shown that band gap modifications occur in BN and SiC nanotubes with hydrogen adsorption by inducing a semiconductor-insulator transition.