Investigation and simulation of the structural and electronic properties of LiF:Mg, LiF:Cu, LiF:P nano-layer dosimeters

Abstract

In this study, electronic structure of lithium fluoride thin films in pure state and doped with magnesium (Mg), copper (Cu) and phosphorus (P) impurities was studied using WIEN2K Code. The structural and electronic properties of two LiF thin films with 1.61 and 4.05 nm thicknesses were studied and compared. Results show that the distance of atoms in the surface and central layers of pure LiF are 1.975 and 2.03 nm, respectively. Electronic density of the valence band around the surface atoms is greater than that around middle atoms of the supercell. The band gap of bulk LiF is 9 eV. But, in the case of thin films, it is reduced to 2 eV. Electronic and hole-traps were not observed in composition of LiF thin films doped with Mg and P with 1.61 and 4.05 nm thickness and in fact, metallic properties were observed. When Cu atoms were doped in composition of an LiF thin film, the thin film was converted to semiconductor.

Keywords:

• LiF
• lattice parameter
• thin film
• electronic trap
• hole-trap
• orbital

Disclosure statement

No potential conflict of interest was reported by the authors.

Funding

This work was financially supported by Malek Ashtar University of Technology, Iran.