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

Authors : Bahadır Salmankurt

Pages : 172-180

Doi:10.34088/kojose.1252944

View : 85 | Download : 83

Publication Date : 2023-11-30

Article Type : Research Paper

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.
Keywords : Monolayer, Density Functional Theory, Charging, Electronic properties, Semiconductor