Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites

Chettri, B.; Patra, P. K.; Vu, Tuan V.; Nguyen, Cuong Q.; Lalrinkima,; Yaya, Abu; Obodo, Kingsley Onyebuchi; Tran, Ngoc Thanh Thuy; Laref, A.; P., D.

doi:10.1016/j.physe.2020.114436

Cited by 22 publications

(22 citation statements)

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“…Whereas, in case of out of plane symmetry, that is, along Z-axis double peak at energy 5.4 and 5.8 eV are observed with absorption coefficient 2.1 Â 10 4 cm À1 and 2.25 Â 10 4 cm À1 , respectively and zero adsorption remains same as in the case of in the plane symmetry(along X-axis) (see Figure 8B). The findings are well in agreement with the earlier reported results [39,46]. When one carbon (1C B ) is doped at B-site, two peaks are observed at energy 2.8 eV (small) and 6.2 eV (large) respectively.…”

Section: Optical Propertiessupporting

confidence: 93%

“…Figure 3A for pristine system exhibits a perfect symmetry between spin-up and spin-down channels with an indirect energy band gap of 4.94 eV exhibiting a signature of large band gap non-magnetic semiconductor. The energy band gap obtained for pristine system is consistent and within the range with the earlier reported results [2,10,26,39,40]. From the calculated partial density of states (PDOS), for pristine system, the top of the valence band is dominated by the N-2p state and the bottom of the conduction band is dominated by the B-2p state with a perfect symmetry between the spinup and spin-down density of states (see Figure 5A,E).…”

Section: Electronic and Magnetic Propertiessupporting

confidence: 90%

“…The interlayer distance for all systems after optimization is 3.34 Å. The structural parameters are in agreement with the previously reported results [26,[38][39][40][41]. To further check the thermodynamic stability of the system, we calculated the adhesion energy from Equation (1), also presented in Figure 2A,B.…”

Section: Structural Propertiessupporting

confidence: 85%

“…Also, this observations is cross‐verified from the electron density plot, where most charge density is around nitrogen and feeble around carbon atom (see Figure 7A–F). Thus, we can conclude that the bonding characteristics between B─N, N─C and B─C are a mixture of ionic and covalent bonds upon C‐doping at B/N sites (see Figure 6A–F) [1, 36, 39, 44].…”

Section: Resultsmentioning

confidence: 99%

“…Here, black, blue, green and red color denotes the total density of states, B-2p, N-2p and C-2p orbitals contribution respectively. Dotted black vertical line at center represents the Fermi-level conclude that the bonding characteristics between B N, N C and B C are a mixture of ionic and covalent bonds upon C-doping at B/N sites (see Figure6A-F)[1,36,39,44].…”

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confidence: 99%

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Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

Chettri

Patra

Lalmuanchhana

et al. 2021

Int J of Quantum Chemistry

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We have reported the electronic, magnetic and optical properties of carbon doped bilayer hexagonal boron nitride (h-BN) using thedensity functional theory. A single Cdoping at B/N sites gives the large band gap similar to dilute magnetic semiconducting behaviour with a finite net magnetic moment of 1.001 and 0.998μ B , respectively.For double doping at B/N sites the net magnetic moment increases to 1.998 and 1.824μ B , respectively. Upon C-doping at N-site, we obtained transition from nonmagnetic semiconductor (pristine) ! magnetic semiconductor (1C) ! half-metal ferromagnetic (2C) ! metal (3C). In case of the B site, we observed metallic behaviour for 2C-doping. As 1,2 C-doping at the B site reduces the energy band gap from 1.8 eV to 0.81 eV, falls in the visible range and offers an opportunity to utilized as a photocatalyst material. C-doped systems show a magnetic semiconducting behavior crucial for spintronic applications.

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Section: Optical Propertiessupporting

confidence: 93%

Section: Electronic and Magnetic Propertiessupporting

confidence: 90%

Section: Structural Propertiessupporting

confidence: 85%

Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

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Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

Chettri

Patra

Lalmuanchhana

et al. 2021

Int J of Quantum Chemistry

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Optoelectronic Synapses Based on Photo‐Induced Doping in MoS₂/h‐BN Field‐Effect Transistors

et al. 2021

Advanced Optical Materials

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Synaptic device is an important component in artificial neural networks. Electrically‐controlled long‐term depression (LTD) is demonstrated in three‐terminal photonic synaptic devices, which is useful for improving the efficiency of artificial neural networks. The mechanism of the three‐terminal photonic synaptic device is similar to that of the photo‐induced doping effect. Photo‐assisted carrier transport and recombination are expected to accelerate the LTD process. However, the effects of photon illumination on LTD are not investigated. Here, the effects of electrical stimulation and photo‐stimulation on the long‐term plasticity (LTP) and LTD process of photonic synaptic devices based on MoS2/h‐BN field‐effect transistors (FETs) are systemically investigated. The influences of gate dielectric layer on the photo‐induced doping are explored. The non‐volatile and electrically‐erasable properties of photo‐induced doping in MoS2/h‐BN FETs are due to the van der Waals energy barrier at the MoS2/h‐BN interface. The synaptic functions of LTP and LTD can be mimicked by the photo‐induced doping effect. The LTD process will be accelerated with the applications of positive gate voltage and laser illumination, which improves the speed of information processing. These results presented in this paper are useful for realizing high‐performance synaptic devices based on the photo‐induced doping effect.

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Ab Initio Investigation of Optical and Electronic Properties of Pt‐Doped Pentagonal PdSe₂ Monolayer

Chettri,

Karki,

Chettri

et al. 2024

Physica Status Solidi (b)

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Density functional theory based on projector‐augmented wave methodology is employed to conduct an in‐depth investigation into the structural, optical, and electrical properties of pristine PdSe2 and Pt‐doped PdSe2 monolayers. The computational framework uses the Perdew–Burke–Ernzerhof functional within the generalized gradient approximation. Evaluation of the calculated formation energy (Eform) and binding energy (Eb) demonstrates the thermodynamic favorability of Se vacancy on PdSe2 and the formation of a strong PtPdSe2 bond. The intrinsic indirect bandgap of PdSe2 (1.2 eV) undergoes a transition to a direct bandgap (0.71 eV) following Pt doping. In the context of optoelectronic applications, the investigation of optical properties reveals an elevated dielectric constant of 4.6 and 1.9 in the XX and ZZ planes for Pt‐doped PdSe2. Enhanced optical absorption is observed at ≈6.8 and 10.7 eV in the XX and ZZ planes, respectively. A notable redshift in the absorption coefficient and reflectivity constitutes significant findings. These results underscore the potential of tailoring PdSe2 optical and electrical properties, offering promising avenues for applications, particularly in the domain of nanoelectronics and optoelectronics devices.

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Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites

Cited by 22 publications

References 70 publications

Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

Optoelectronic Synapses Based on Photo‐Induced Doping in MoS₂/h‐BN Field‐Effect Transistors

Ab Initio Investigation of Optical and Electronic Properties of Pt‐Doped Pentagonal PdSe₂ Monolayer

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Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites

Cited by 22 publications

References 70 publications

Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

Optoelectronic Synapses Based on Photo‐Induced Doping in MoS2/h‐BN Field‐Effect Transistors

Ab Initio Investigation of Optical and Electronic Properties of Pt‐Doped Pentagonal PdSe2 Monolayer

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Product

Resources

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Optoelectronic Synapses Based on Photo‐Induced Doping in MoS₂/h‐BN Field‐Effect Transistors

Ab Initio Investigation of Optical and Electronic Properties of Pt‐Doped Pentagonal PdSe₂ Monolayer