First-Principles Study of Titanium and Lithium Adsorption on Perfect and Defective Hexagonal Boron Nitride Monolayer Under Effects of Charging

Abstract

Single Titanium (Ti) and Lithium (Li) atoms adsorption on Pristine and defective hexagonal boron nitride (P-h-BN and BV-h-BN) monolayer were employed using Density Functional Theory (DFT) under effect of charging. Obtained data reveal that Li adsorption on P-h-BN is weak, while Ti adsorption on P-h-BN is strong. When Ti and Li atoms interact with P-h-BN surface, Ti and Li generate 4 µB/cell and 1 µB/cell magnetic moments, respectively. The extraction of an electron from the systems leads to a considerable rise in the adsorption energy, notably in the case of Li-P-h-BN. There is a notable decrease in the band gap of Ti-P-h-BN in both the charged states, especially in the electron-added state. Removing an electron from the Li-P-h-BN system results in a non-magnetic state and a significant increase of the band gap to 4.07 eV. Ti-BV-h-BN system shows significantly stronger adsorption energy due to the d-orbitals of the Ti atom. When an electron is added to the systems, the interaction energy between Ti and BV-h-BN decreases, while the interaction energy between Li and BV-h-BN increases. Moreover, removing an electron from Ti-BN-h-BN increases the band gap to 2.29 eV and the disappearance of the magnetic moment.