Effects of N doping on the electronic properties of a small carbon atomic chain with distinctsp2terminations: A first-principles study

Abstract

Carbon nanostructures consisting of corannulene/coronene-like pieces connected by atomic chains and doped with nitrogen atoms have been addressed by carrying out first-principles calculations within the framework of the spin-polarized density functional theory. Our results show that the conformation, charge distributions, and spin states are significantly influenced by the nitrogen incorporation in comparison to these characteristics of similar pure carbon structures. Higher concentration of incorporated nitrogen leads to a smaller highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap and different conductive states near the Fermi level. In turn the different location of the N-incorporation sites allows switching on and off of the π -electron magnetism in these systems. We found that the rotational deformation of the terminations with respect to the carbon chain depends on the number and the location of the incorporated N atoms. The most stable N-doped structures exhibit a relative rotation of the terminations of approximately 90 degrees. These findings indicate that by controllable N doping one can tune the conducting channel of carbon chains connected to sp 2 terminations; thus obtaining low band-gap nano-units.

A 3Nrule for the electronic properties of doped graphene

“…In all the available experimental reports, the dopant atoms are randomly distributed in the graphene sheets [14,15]. However, theoretical investigations have suggested that periodically arranged dopants may bring about interesting new properties [16][17][18]. For example, Casolo et al have reported that when the substitutional defects are arranged in D 6h symmetry, the Dirac cones can be preserved; otherwise, a band gap is open [19].…”

Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

“…In our first-principles calculations, we adopt the Vienna Ab Initio Simulation Package (VASP) equipped with the projector-augmented-wave (PAW) method to study the electron-ion interactions [34]. The Perdew-Burke-Ernzerh (PBE) functional of the generalized gradient approximation (GGA) is considered to treat the electron exchange correlation, which produces the correct ground-state structure of the combined systems [35,36,37]. In our calculations, the model of the 2 × 2 × 1 pristine single-layer PdSe 2 (24 atoms) is given, the distance between adjacent PdSe 2 layer set as 20 Å to avoid the effects induced by periodic boundary conditions.…”

Electric-Field Control of Spin-Polarization and Semiconductor-to-Metal Transition in Carbon-Atom-Chain Devices

“…[12][13][14][15] At the atomic level, a one-dimensional (1D) nanowire device represents the ultimate limit in nanoelectronics. 6,16 Hence, by considering distinct stable atomic chains, [18][19][20][21][22][23][24] one may attain small and robust circuit elements integrated with other electronic components. 25,26 In this direction, 1D carbon chains may play a central role in miniaturization of electronic devices.…”

“…Our study is based on density functional theory (DFT) computational simulations 37,38 and the proposed molecular devices are obtained as structurally stable systems. Based on the electronic behavior of other carbon-atomic-wire systems, 22,23 we have selected chains containing an even/odd number of carbon atoms.…”