Nitrogen doped armchair ZnO nanoribbons for potential rectification applications: DFT analysis

Nitrogen-doped zinc oxide nanoribbons for potential resonant tunneling diode applications

“…By leaving sufficient separation space of 10 Å, the interference from periodic image replicas is prevented. 18 Firstly, the nanoribbon structures were allowed to relax until the atomic coulombic forces are less than 0.01 eV Å −1 with a 4 × 10 −5 tolerance limit. 40 Generalized gradient approximation (GGA) is implemented within the context of the Perdew–Burke–Ernzerhof (PBE) functional to account for the exchange correlational effects in the calculations.…”

“…41 A dense k -point meshing of 1 × 1 × 100 is used to integrate the Brillouin zone. 26 The thermal stability of the structures is analyzed using the binding energy ( E b ) calculations, which can be evaluated as: 18 The total energies of the nanoribbons under consideration, as well as the total energies of isolated Zn, O, N, and H atoms, are denoted by the symbols E T , E Zn , E O , E N , and E H , respectively. Zinc, oxygen, hydrogen, and nitrogen atom counts are denoted by p , q , r , and s .…”

“…9 Nanoribbons with a zigzag edge are magnetic while armchair nanoribbons are semiconducting and non-magnetic. 16 Different methods such as doping, 17,18 passivation, 19 defects, 20 external fields, 21,22 and straining 23 are reported to tune the electronic properties of ZnONRs for various applications such as sensors, 24 diodes, 18 spintronics, 16 etc. Zigzag ZnONRs are studied for sensor design to detect heavy metal atoms, gases, and uric acid.…”

Copper Passivated Zigzag MgO Nanoribbons for Potential Nanointerconnect Applications

“…For the current theoretical studies, we employ the DFT calculations coupled with the non-equilibrium Green's function (NEGF) formalism as implemented in QuantumWise ATK package [30], [31]. The considered MgONR configurations are shown in Fig.…”

“…The nanoribbon structures are firstly relaxed to obtain the ground state energy. The ground state energy is said to have obtained when the coulombic atomic forces between the atoms is less than 0.01 eV with a tolerance limit of 4 × 10 −5 [31]. Generalized gradient approximation (GGA) method within the framework of Perdew-Burke-Ernzerhof (PBE) functional is used to consider the exchange correlational effects in the computations [32].…”