In this work, we demonstrate, through first-principles calculations, the existence of a new family of copper-based MXenes. These add up new structures to the previously reported universe and span the interest of such 2D materials for applications in heterogeneous catalysis, ion-based batteries, sensors, biomedical applications, and so on. First, we propose the MXene-like structures: Cu2N, Cu2C, and Cu2O. Phonon spectra calculations confirmed their dynamical stability by showing just positive frequencies all through the 2D Brillouin zone. The new MXenes family displays metallic characteristics, mainly induced by the Cu-3d orbitals. Bader charge analysis and charge density differences depict bonds with ionic character in which Cu is positively charged, and the non-metal atom gets an anionic character. Our results lay the foundations for the experimental realization of a new MXenes family.
Figure 1
Figure 2
Figure 3
No competing interests reported.
Loading...
Posted 23 Mar, 2021
On 29 Mar, 2021
Received 19 Mar, 2021
Received 19 Mar, 2021
Received 19 Mar, 2021
Received 19 Mar, 2021
On 18 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
Invitations sent on 16 Mar, 2021
On 16 Mar, 2021
On 16 Mar, 2021
On 16 Mar, 2021
On 15 Mar, 2021
Posted 23 Mar, 2021
On 29 Mar, 2021
Received 19 Mar, 2021
Received 19 Mar, 2021
Received 19 Mar, 2021
Received 19 Mar, 2021
On 18 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
On 17 Mar, 2021
Invitations sent on 16 Mar, 2021
On 16 Mar, 2021
On 16 Mar, 2021
On 16 Mar, 2021
On 15 Mar, 2021
In this work, we demonstrate, through first-principles calculations, the existence of a new family of copper-based MXenes. These add up new structures to the previously reported universe and span the interest of such 2D materials for applications in heterogeneous catalysis, ion-based batteries, sensors, biomedical applications, and so on. First, we propose the MXene-like structures: Cu2N, Cu2C, and Cu2O. Phonon spectra calculations confirmed their dynamical stability by showing just positive frequencies all through the 2D Brillouin zone. The new MXenes family displays metallic characteristics, mainly induced by the Cu-3d orbitals. Bader charge analysis and charge density differences depict bonds with ionic character in which Cu is positively charged, and the non-metal atom gets an anionic character. Our results lay the foundations for the experimental realization of a new MXenes family.
Figure 1
Figure 2
Figure 3
Loading...