Chemical Review and Letters

Enhanced adsorption performance and efficiency of graphitic GaN monolayers through functionalizing with transition metal adatoms (Co, Cu and Ni): A DFT study

Document Type : Research Article

Authors

Zahraa Saba Ghnim 1
Ayat Husein Adthab 2
Morug Salih Mahdi 3
Aseel Salah Mansoor 4
Usama Kadem Radi 5
Nasr Saadoun Abd 6
Rebaz Obaid Kareem 7

1 College of Pharmacy, Alnoor University, Nineveh, Iraq

2 Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq

3 College of MLT Ahl Al Bayt University Iraq

4 Gilgamesh Ahliya University, Baghdad, Iraq

5 Collage of Pharmacy, National University of Science and Technology, Dhi Qar, 64001, Iraq

6 Medical technical college, Al-Farahidi University, Iraq

7 Department of Physics, College of Science, University of Halabja, 46018, Halabja, Kurdistan Region. Iraq

https://doi.org/10.22034/crl.2024.467458.1375
Abstract
In this work, we have accomplished first principles calculations to scan the geometrical and electronic behaviors of GaN substrates functionalized with transition metal (Co, Cu and Ni) adatoms. The adsorption capacity of the Ni-adsorbed GaN monolayers was also evaluated to take advantage of applying these improved nanosystems in gas sensor devices. Among these transition metal adatoms, the highest adsorption energy and geometrical stability belong to the Ni adsorption on the GaN monolayer. All the transition metals prefer the nitrogen site of GaN monolayer for adsorption. Besides, all the transition metal adsorbed GaN monolayers unveil semiconducting activities due to the band gap rise around the Fermi level. The charge densities were comprehensive between the transition metals and nitrogen atoms of GaN system, indicating the chemical reaction between them. Subsequently, the adsorption features of CO, NO and NO2 on the surface of pristine and Ni-adsorbed GaN were surveyed in detail. The results indicated that the gas molecules are sturdily chemisorbed on the Ni-adsorbed GaN. Therefore, Ni functionalization expressively enhanced the sensitivity of GaN monolayer for gas trapping. Our results highlighted that the Ni-adsorbed GaN monolayers will help to encourage scientists to develop improved 2D GaN-based sensor systems in the future.

Keywords

Density functional theory
Transition metals, GaN monolayer
Adsorption
Band structure

Subjects

Chemical Review and Letters
Volume 7, Issue 6 - Serial Number 6
November and December 2024
Pages 912-925

  • Receive Date 12 July 2024
  • Revise Date 07 October 2024
  • Accept Date 08 October 2024

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