Chemically decorated boron-nitride nanoribbons

Abstract

Graphene, a single layer of graphite, has attracted considerable research attention recently due to its intriguing physical properties and potential applications in nanoelectronics [1][2][3][4][5]. Both experimental and theoretical studies have shown that, by carving a graphene sheet into one-dimensional nanoribbons, the electronic band gap of the graphene nanoribbon (GNR) opens up and is dependent on its width and crystallographic orientation [6][7][8][9][10][11][12][13][14][15][16]. These findings render graphene-based band-structure engineering conceivable [14][15][16][17][18][19][20][21]. Moreover, theoretical calculations have shown that half-metallicity may be realized in GNR either by applying an external in-plane electric field or by chemically functionalizing zigzag-edges of GNR with different groups such as H, COOH, OH, NO 2 , NH 3 , CH 3 , etc. [23][24][25][26]. Half-metallic GNR may find application in spintronics.Two-dimensional hexagonal boron nitride (h-BN) is structurally similar to graphene, and has been fabricated experimentally [27]. Unlike graphene, the h-BN has a large energy band gap due to strong ionicity of BN. Hence, it is expected that nanoribbons carved out of h-BN also have large band gaps. It has been shown that the band gap of boron nitride nanoribbons (BNNRs) whose zigzag edges are passivated by hydrogen decreases with increasing width, while that of BNNRs with armchair edges oscillate periodically with the width [28][29][30][31][32][33][34]. Moreover, recent calculations indicate that electronic properties of BNNRs can be modulated by applying external transversal electric field, and BNNRs may undergo metallic to semiconducting to half-metallic transition [29][30][31][32][33]. The half-metallicity is also found in BNNRs with only one edge passivated with hydrogen [34]. These findings suggest potential applications of BNNRs in nanoelectronic devices. In this work, we show, through density functional theory (DFT) calculations, that electronic properties of BNNRs can be modulated by chemical decoration at the ribbons' edges. Four chemical functional groups were considered, including -H, -NO 2 , -F, and -Cl. Our studies suggest that edge decoration is a viable way to tailor electronic properties of BNNRs.The first-principles calculations were based on the linear combination of atomic orbital DFT method implemented in DMol3 package* [35,36]. The generalized gradient approximation (GGA) in the Perdew-Burke-Ernzerhof (PBE) form as well as an all-electron double numerical basis set with polarized function (DNP) were chosen for the spin-unrestricted DFT calculation [37]. The real-space global cutoff radius was set to be 3.70 Å. To simulate chemically modified BNNRs, a tetragonal supercell was selected. BNNRs with either zigzag or armchair edges were considered for pristine models. The nearest distance between two neighboring BNNRs is greater than 30 Å. The k-points sampling was employed using the Monkhorst-Pack scheme with spacing of 0.04 Å −1 [38]. The structures were fully optimized with...

DFT Investigation on Targeted Gas Molecules Based on Zigzag GaN Nanoribbons for Nano Sensors

“…Martins et al reviewed and addressed the some common 2-D Mandar Jatkar is a research scholar with the Department of Electronics and Communication Engineering, Indian Institute of Information Technology, Vadodara, Gujarat, 382028 India (e-mail: 201871002@iiitvadodara.ac.in) Kamal K. Jha is an Assistant Professor in the Department of Electronics and Communication Engineering, Indian Institute of Information Technology, Vadodara, Gujarat, 382028 India (e-mail: kamal@iiitvadodara.ac.in) Sarat K. Patra is a Director and Professor, Indian Institute of Information Technology, Vadodara, Gujarat, 382028 India, On lien from National Institute of Technology Rourkela, Odisha,769001 India (e-mail: skpatra@iiitvadodara.ac.in) sensors results using FETs [23]. 2-D materials like nanoribbons have been investigated for sensing applications due to their tunable properties [24], [25]. The electronic properties of the these materials are highly influenced by their width variations [26], [27] and edge structures [28].…”

“…The electronic properties of the these materials are highly influenced by their width variations [26], [27] and edge structures [28]. Nanoribbons are suitable for different types applications including sensing devices [24], spitronics devices [29], nanoelectronics [30]- [32], VLSI interconnects [33] and piezoelectric devices [34]. Han et al [35] and Pacile et al [36] synthesized BN sheets using chemical-solution-derived methods and also using freely eliminated methods.…”

Possibility of spin-polarized transport in edge fluorinated armchair boron nitride nanoribbons

“…The electronic band gap (E g ) of ABNNRs passivated by H, oscillates periodically as a function of their width 15 whereas the band gap of ZBNNRs decreases monotonically, with increasing ribbon, width when both the edges are H-passivated 16,17 . Owing to high efficiency and low power consumption, spintronic devices are attracting considerable attention nowadays.…”

Electronic properties and relative stabilities of heterogeneous edge-decorated zigzag boron nitride nanoribbons

“…To promote the design of future BNNR-based devices, both the magnetic properties of BNNRs and possibilities to modify the band gap have been the focus of extensive studies. The formation of StoneeWales (SW) defects [16] as well as an edge modification [17] with F, Cl, OH, and NO 2 groups can change the band gap of zBNNRs, although these decorated zBNNRs still retain their semiconducting behavior. In contrast, both an O and S edge-termination can result in a metallic behavior [18].…”