Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si)

The structural and electronic properties of h-BN sheet implanted with X atoms (X = lithium (Li), beryllium (Be), aluminum (Al), carbon (C), and silicon (Si)) have been investigated to tune its band gap to amend its insulating behavior toward semiconducting material employing density functional theory (DFT). It has been observed that on replacing nitrogen or boron (N/B) atom with impurity atom, several impurity levels appear in band gap dividing big gap into small energy gaps, albeit to a different extent, depending upon the dopant element and substitutional site. The lowest value of band gap falls as low as 2.27 eV as compared to 4.63 eV of pristine h-BN in addition to the appearance of states at the Fermi level. Additionally; geometrical, interaction of foreign elements with the host material, and stability issues are discussed. These results are affable for its usage in transistor-based devices and to explore its new applications in high-power electronic and optoelectronic devices.