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Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene.

ABSTRACT: First-principles calculations were performed to investigate the effects of boron/nitrogen dopant on the geometry, electronic structure and magnetic properties of the penta-graphene system. It was found that the electronic band gap of penta-graphene could be tuned and varied between 1.88 and 2.12 eV depending on the type and location of the substitution. Moreover, the introduction of dopant could cause spin polarization and lead to the emergence of local magnetic moments. The main origin of the magnetic moment was analyzed and discussed by the examination of the spin-polarized charge density. Furthermore, the direction of charge transfer between the dopant and host atoms could be attributed to the competition between the charge polarization and the atomic electronegativity. Two charge-transfer mechanisms worked together to determine which atoms obtained electrons. These results provide the possibility of modifying penta-graphene by doping, making it suitable for future applications in the field of optoelectronic and magnetic devices.

SUBMITTER: Zhang C

PROVIDER: S-EPMC7221657 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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Publications

<i>Ab-Initio</i> Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene.

Zhang Chao C Cao Yu Y Dai Xing X Ding Xian-Yong XY Chen Leilei L Li Bing-Sheng BS Wang Dong-Qi DQ

Nanomaterials (Basel, Switzerland) 20200424 4

First-principles calculations were performed to investigate the effects of boron/nitrogen dopant on the geometry, electronic structure and magnetic properties of the penta-graphene system. It was found that the electronic band gap of penta-graphene could be tuned and varied between 1.88 and 2.12 eV depending on the type and location of the substitution. Moreover, the introduction of dopant could cause spin polarization and lead to the emergence of local magnetic moments. The main origin of the m ...[more]

PMID: 32344620

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Project description:We present a theoretical study of structural evolution, electronic properties, and photoelectron spectra of two sulfur atom-doped boron clusters S2Bn0/- (n = 2-13), which reveal that the global minima of the S2Bn0/- (n = 2-13) clusters show an evolution from a linear-chain structure to a planar or quasi-planar structure. Some S-doped boron clusters have the skeleton of corresponding pure boron clusters; however, the addition of two sulfur atoms modified and improved some of the pure boron cluster structures. Boron is electron-deficient and boron clusters do not form linear chains. Here, two sulfur atom doping can adjust the pure boron clusters to a linear-chain structure (S2B20/-, S2B30/-, and S2B4-), a quasi-linear-chain structure (S2B6-), single- and double-chain structures (S2B6 and S2B9-), and double-chain structures (S2B5, and S2B9). In particular, the smallest linear-chain boron clusters S2B20/- are shown with an S atom attached to each end of B2. The S2B2 cluster possesses the largest highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap of 5.57 eV and the S2B2- cluster possesses the largest average binding energy Eb of 5.63 eV, which shows the superior chemical stability and relative stability, respectively. Interestingly, two S-atom doping can adjust the quasi-planar pure boron clusters (B7-, B10-, and B120/-) to a perfect planar structure. AdNDP bonding analyses reveal that linear S2B3 and planar SeB11- have π aromaticity and σ antiaromaticity; however, S2B2, planar S2B6, and planar S2B7- clusters have π antiaromaticity and σ aromaticity. Furthermore, AdNDP bonding analyses reveal that planar S2B4, S2B10, and S2B12 clusters are doubly (π and σ) aromatic, whereas S2B5-, S2B8, S2B9-, and S2B13- clusters are doubly (π and σ) antiaromatic. The electron localization function (ELF) analysis shows that S2Bn0/- (n = 2-13) clusters have different electron delocalization characteristics, and the spin density analysis shows that the open-shell clusters have different characteristics of electron spin distribution. The calculated photoelectron spectra indicate that S2Bn- (n = 2-13) have different characteristic peaks that can be compared with future experimental values and provide a theoretical basis for the identification and confirmation of these doped boron clusters. Our work enriches the new database of geometrical structures of doped boron clusters, provides new examples of aromaticity for doped boron clusters, and is promising to offer new ideas for nanomaterials and nanodevices.

Dataset Information

Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene.

Publications

<i>Ab-Initio</i> Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene.

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