A study on Si and P doped h-BN sheets: DFT calculations

Kökten, Hatice; Erkoç, Şaki̇r

doi:10.3906/fiz-1406-17

Cited by 7 publications

(2 citation statements)

References 57 publications

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“…Therefore, doping Nb at the B site is energetically preferable than at the N sites. In agreement with our results KoK¨TEN, H and co-worker [31] have reported that doping silicon (Si) in B sites are energetically more favorable than N sites of monolayer hBN. Khan et al [32] also reported from DFT formation energy calculations doping Sn at B sites of hBN requires less energy than N sites.…”

Section: Defect Formation Energy and Structural Stability Of Nb-doped...supporting

confidence: 93%

Computational study on the impact of Nb doping on electronic structure, magnetic and optical properties of hexagonal bilayer BN

Debebe

Hailemariam²

2023

Mater. Res. Express

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We investigate the impact of Niobium (Nb) doping on the electronic structure, magnetic and optical properties of the bilayer hexagonal boron nitride (BL hBN) using spin-polarized density functional theory (DFT). The calculated values of formation energy reveal the structural stability of Nb-doped BL hBN. The structural parameter analysis indicates the bond length and lattices constant of BL hBN increase due to Nb doping. In addition, it is found that the energy band gap of BL hBN is reduced from 5.1 eV to 3.9 eV due to 5.5 % of Nb doping. Moreover, the obtained magnetic moment of 2 μ B and 4 μ B for Nb concentrations of 5.55 % and 11.11 % respectively, indicate the turning of the paramagnetic behavior of pure BL hBN to ferromagnetic. Besides, we have also found that the first and second nearest neighboring (NN) magnetic interaction between two dopants (Nb atoms) is ferromagnetic. Whereas, the third nearest neighbor interaction is antiferromagnetic. More interestingly, using mean field theory together with spin-polarized DFT ferromagnetic transition temperature (T c ) of 367 K is obtained for 11.11% of Nb-doped BL hBN. Furthermore, a significant enhancement of the absorption coefficient due to Nb doping in both the visible and mid-to-far-infrared regions was observed. Based on those results, we suggest that Nb-doped BL hBN is a good candidate material for nanoelectronics, spintronics, and optoelectronics applications.

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Section: Defect Formation Energy and Structural Stability Of Nb-doped...supporting

confidence: 93%

Computational study on the impact of Nb doping on electronic structure, magnetic and optical properties of hexagonal bilayer BN

Debebe

Hailemariam²

2023

Mater. Res. Express

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“…The material showed enhanced H 2 and H 2 O 2 production rates and good stability, potentially due to the promotion of charge separation and inhibition of their recombination. Theoretical studies have also investigated the mechanical and electronic properties and thermodynamic stability of P-doped hBN layers, where P would replace either B or N atoms in the structure. − P incorporation would cause bond lengthening and structural distortion due to inclusion of their sp 3 bonds in the otherwise sp 2 bonding system of h-BN. Especially P B defects could affect the optical properties of BN and reduce the band gap promoting visible light harvesting.…”

Section: Introductionmentioning

confidence: 99%

Effects of Phosphorus Doping on Amorphous Boron Nitride’s Chemical, Sorptive, Optoelectronic, and Photocatalytic Properties

Itskou,

Kafizas,

Nevjestic

et al. 2024

J. Phys. Chem. C

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Amorphous porous boron nitride (BN) represents a versatile material platform with potential applications in adsorptive molecular separations and gas storage, as well as heterogeneous and photo-catalysis. Chemical doping can help tailor BN's sorptive, optoelectronic, and catalytic properties, eventually boosting its application performance. Phosphorus (P) represents an attractive dopant for amorphous BN as its electronic structure would allow the element to be incorporated into BN's structure, thereby impacting its adsorptive, optoelectronic, and catalytic activity properties, as a few studies suggest. Yet, a fundamental understanding is missing around the chemical environment(s) of P in Pdoped BN, the effect of P-doping on the material features, and how doping varies with the synthesis route. Such a knowledge gap impedes the rational design of P-doped porous BN. Herein, we detail a strategy for the successful doping of P in BN (P-BN) using two different sources: phosphoric acid and an ionic liquid. We characterized the samples using analytical and spectroscopic tools and tested them for CO 2 adsorption and photoreduction. Overall, we show that P forms P−N bonds in BN akin to those in phosphazene. P-doping introduces further chemical/structural defects in BN's structure, and hence more/more populated midgap states. The selection of P source affects the chemical, adsorptive, and optoelectronic properties, with phosphoric acid being the best option as it reacts more easily with the other precursors and does not contain C, hence leading to fewer reactions and C impurities. P-doping increases the ultramicropore volume and therefore CO 2 uptake. It significantly shifts the optical absorption of BN into the visible and increases the charge carrier lifetimes. However, to ensure that these charges remain reactive toward CO 2 photoreduction, additional materials modification strategies should be explored in future work. These strategies could include the use of surface cocatalysts that can decrease the kinetic barriers to driving this chemistry.

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Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si)

et al. 2021

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A study on Si and P doped h-BN sheets: DFT calculations

Cited by 7 publications

References 57 publications

Computational study on the impact of Nb doping on electronic structure, magnetic and optical properties of hexagonal bilayer BN

Computational study on the impact of Nb doping on electronic structure, magnetic and optical properties of hexagonal bilayer BN

Effects of Phosphorus Doping on Amorphous Boron Nitride’s Chemical, Sorptive, Optoelectronic, and Photocatalytic Properties

Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si)

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