Structural, optical, and electronic properties of boron nitride incorporated mobius carbon nanoribbon: a DFT calculation

Abstract

The interesting characteristics of Mobius structure inspired this research to study the effect of Boron-Nitride incorporation on Mobius Carbon (M-CX; X=48, 44, 24, 12, 4, and 0) nanoribbon. The structural stability, vibrational, electronic, and optical properties of M-CX nanoribbons have been studied via density functional theory. The negative formation energy and real vibrational frequency verified the structural stability and natural existence of the M-CX. All the structures showed a high absorption coefficient over 104 cm-1 and a semiconductor to insulator transition with decreasing Carbon concentration in the M-CX structure. The M-C48 structure has the maximum reactivity whereas the M-C0 structure is chemically more stable. The observed optical and electronic studies suggest the structures are potential materials for optoelectronic research.

A first-principles investigation of Cr adsorption on C8 and B4N4 nanocages in aqueous mediums

“…Both the designed C 8 and B 4 N 4 structures showed positive vibrational frequencies, which verifies the possibility of their natural existence. 26,39 All the complexes also revealed real vibrations suggesting stable geometries. The intense peak at 1134 cm −1 represents C–C stretching vibration.…”

“…The decrease in energy gap may occur due to the structural deformation as well as the overlapping of molecular orbitals due to the interaction with Cr atoms. 39 The electrical conductivity ( σ e ) of a structure is related to the energy gap by the equation, 51 Hence, C 8 possesses higher conductivity than B 4 N 4 QDs. The conductivity of the adsorbents rises after Cr adsorption and further increases with increasing the number of adsorbates, i.e.…”

The adsorption of CO gas on the surface of boron nitride incorporating 2D carbon allotropes: a DFT analysis

“…We have employed the HSEH1PBE, WB97XD, CAMB3LYP, B3LYP, MPW1PW91, and B3PW91 functionals along with 6-31 G(d) basis set to execute the geometry optimization process of graphene, which revealed total energies of -56240.227, −56280.069, −56267.244, −56298.969, −56287.810, −56278.035 eV, respectively. Among the functionals, B3LYP revealed the minimum total energy, which is also a reliable functional for investigating nanosystems containing C, B, and N [34][35][36][37]. Hence further analyses were implemented using B3LYP functional.…”

“…The density of states (DOS), energy gap (E g ), and charge transfer provide the electronic properties of the structures. The energy gap is obtained using the following equation [35],…”

Exploring the sensing potential of Fe-decorated h-BN toward harmful gases: a DFT study

“…In comparison to graphene, h-BN offers superior structural, chemical, and enhanced optical properties, in addition to possessing a wide band gap and impressive thermal stability. [18][19][20] It emerges as a viable material for gas detection due to its exceptional thermal stability and impressive thermal conductivity, particularly in challenging environmental conditions. Both through computational simulations and empirical observations, various gas molecules have been found to adsorb onto the surface of h-BN, including but not limited to NO 2 , NO, NH 3 , CO, CH 4 , and H 2 .…”