First-principles study of electronic and magnetic properties of nickel doped hexagonal boron nitride (h-BN)
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THE EUROPEAN PHYSICAL JOURNAL B
Regular Article
First-principles study of electronic and magnetic properties of nickel doped hexagonal boron nitride (h-BN) Nurapati Pantha, Prakash Bissokarma, and Narayan Prasad Adhikari a Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal
Received 9 April 2020 / Received in final form 3 July 2020 Published online 2 September 2020 c EDP Sciences / Societ`
a Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020 Abstract. We have studied the electronic and magnetic properties of Nickel doped hexagonal boron nitride (h-BN) by using spin polarized density functional theory (DFT) method of calculations within DFT-D2 approach. The calculations have shown that Nickel doped in Boron (B) site of h-BN (N iB ) has no gap for up spin electronic states but has definite optical band gap (0.98 eV) for down spin states indicating that the material is half metallic in nature. However, Ni doped on Nitrogen (N) site of h-BN (N iN ) shows certain optical band gap for both the spin orientations, (1.04 eV) for up spin states and (2.60 eV) for down spin states. This band structure resembles with a semiconductor in nature with overall energy gap, Eg = 0.72 eV. The values of formation energy on B site and N site are found to be 5.73 and 7.73 eV respectively indicating that the defect at B site is more probable. The density of states (DOS) calculations find asymmetric distribution of DOS for spin-up and spin-down electrons at both the sites. This implies that the doped h-BN system is magnetic.
1 Introduction After the discovery of graphene in 2004, a broad research on hexagonal boron nitride (h-BN) has been performed as one of the two dimensional structures [1]. Boron nitride (BN) has different crystal structures like hexagonal BN (h-BN), cubic BN (c-BN), and wurzite BN (w-BN) among which h-BN is the most stable one at the room temperature. The pristine h-BN has some astonishing properties like extremely hard substance with high melting point (>3000 K) [1], electrical insulator and excellent thermal conductor. It has potential applications in the high temperature furnaces, and in the area of catalytic electronics and optoelectronics [2]. Optoelectronic applications are related to wide band gap semiconducting nature of h-BN and fall in the regime of ultraviolet energy [3]. Hexagonal boron nitrite (h-BN) has similar bonding and structure to graphite and sometimes is called White graphite. However, the h-BN is more stable than graphite in a high pressure-temperature machining [4]. The structure of the h-BN (Figs. 1 and 2) has strong covalent bonding between adjacent coplanar atoms but has weak van dar Waals (vdW) interplanar interactions [5]. The lattice constants for bulk h-BN are a0 = b0 = 2.51 ˚ A, and c0 = 6.66 ˚ A [1]. However, the sufficient spacing in between the hexagonal sheets can be considered to avoid the interlayer interactions. Although h-BN monolayer is one of a
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the familiar 2D materials, many properti
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