Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl)

Asif, Qurat ul Ain; Hussain, Akhtar; Nabi, Azeem; Tayyab, Muhammad; Rafique, Hummera

doi:10.1007/s00894-020-04659-z

Cited by 15 publications

(8 citation statements)

References 63 publications

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“…During these computations, before and after the substitutions at the ionic positions, all the atoms in the supercell were allowed to relax. Cohesive energy E coh was calculated from the expression [27][28][29][30][31],…”

Section: Details Of Computationmentioning

confidence: 99%

Tuning the electronic properties of molybdenum di-sulphide monolayers via doping using first-principles calculations

Hussain¹,

Asif²,

Nabi³

et al. 2023

Phys. Scr.

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In 2D semiconductors, doping offers an effective approach for modulating their structural and electronic properties-owing to the creation of newly formed chemical bonds and bond relaxation. By means of density functional theory (DFT), we systematically explored the electronic properties of monolayer MoS2 doped with X-atoms (X comprises of metals Li, Be, Al; metalloids B, Si; non-metals (NMs) C, N, P, O and the NM atoms belonging to halogen group (F, Cl)). The bonding nature of the host structures with the doped elements have been determined using electron localization function (ELF). Phonon spectra calculations are performed to distinguish between the dynamically stable and unstable systems. The band gap of MoS2 stands divided into smaller values in a variety of magnitude depending on the dopant site and the nature of the substituted atom. The results show that halogen non-metals exhibit n-type conduction in both the (Mo- and S-rich) environments. Thus, substitutional doping of impurity atoms belonging to different groups can successfully tune the band gap of MoS2 to the desired level for its useful applications in semiconducting electronic devices in addition to other interesting information on the nature of doping, which could be adopted to dope other 2D-TMDs to tailor their electronic and optical characteristics for more efficient electronic devices.

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Section: Details Of Computationmentioning

confidence: 99%

Tuning the electronic properties of molybdenum di-sulphide monolayers via doping using first-principles calculations

Hussain¹,

Asif²,

Nabi³

et al. 2023

Phys. Scr.

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“…The lone pair electrons in the N pz orbital are assumed to form the π bond with the empty pz orbital of B. After S replacing the N atoms, the sp 2 -hybridized network is still maintained with an extra electron of S in the network . However, if S adopted sp 3 hybridization, the generated new bonds should always be present at an even number to balance the overall charge, namely, the S–B bonds and the S–N bonds or other compensating bonds should appear simultaneously.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Recently, great efforts have been made to effectively modify the properties of hBN by functionalizing it with terminating bonds, such as −H, −F, −OH, and −NH 2 , and/or substitutionally doping with metal elements of Li, Be, Mg, and Zn and nonmetal elements of C, O, and S. − Compared to the chemisorption methods using the functional groups, substitutionally doping in the host lattice is more stable and feasible. Especially, theoretical studies have revealed that substitutionally doping with sulfur resulted in remarkable modifications in the electrical and optoelectrical properties of hBN, , although there is no experimental study for the S substitutionally doped hBN monolayer. Xu and Wang groups have reported that the S-doped hBN powders showed enhanced light absorption and charge-transfer capabilities with excellent photocatalytic degradation of pollutants. , However, it is a huge challenge to obtain a large-scale substitutionally doped 2D hBN film using conventional chemical vapor deposition (CVD).…”

Section: Introductionmentioning

confidence: 99%

Engineering the Optoelectronic Properties of 2D Hexagonal Boron Nitride Monolayer Films by Sulfur Substitutional Doping

Tan

Gao

et al. 2022

ACS Appl. Mater. Interfaces

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Tuning the optical and electrical properties of two-dimensional (2D) hexagonal boron nitride (hBN) is critical for its successful application in optoelectronics. Herein, we report a new methodology to significantly enhance the optoelectronic properties of hBN monolayers by substitutionally doping with sulfur (S) on a molten Au substrate using chemical vapor deposition. The S atoms are more geometrically and energetically favorable to be doped in the N sites than in the B sites of hBN, and the S 3p orbitals hybridize with the B 2p orbitals, forming a new conduction band edge that narrows its band gap. The band edge positions change with the doping concentration of S atoms. The conductivity increases up to 1.5 times and enhances the optoelectronic properties, compared to pristine hBN. A photodetector made of a 2D S-doped hBN film shows an extended wavelength response from 260 to 280 nm and a 50 times increase in its photocurrent and responsivity with light illumination at 280 nm. These enhancements are mainly due to the improved light absorption and increased electrical conductivity through doping with sulfur. This S-doped hBN monolayer film can be used in the next-generation electronics, optoelectronics, and spintronics.

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“…During these calculations, all the atoms in the supercell were allowed to relax, both before and after the substitutions at the ionic locations. Cohesive energies E coh can be obtained by the following equation [11,[32][33][34][35][36][37],…”

Section: Calculation Models and Methodsmentioning

confidence: 99%

First-principles study of metals, metalloids and halogens doped monolayer MoSe₂ to tune its electronic properties

Ain Asif,

Asim,

Nabi

et al. 2023

Phys. Scr.

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Owing to their small band-gap characteristics, two-dimensional transition metal dichalcogenides (TMDCs) have garnered a lot of attention. Herein, we studied the electronic as well as structural properties of doped monolayered MoSe2 with different dopants at the selenium (Se) site employing the density functional theory (DFT) using generalized gradient approximation (GGA). To ascertain bonding nature electron localization function (ELF) was used and Phonon spectra computations were done for dynamical stability tests. We systematically explored the electronic properties of monolayer MoSe2 doped with X-atoms (X comprises of metals Li, Be, Al; metalloids B, Si; non-metals (NMs) C, N, P, O and the NM atoms belonging to halogen group (F, Cl). We compared our outcomes with available experimental and other calculated results in the literature. The appearance of impurity lines in the energy gap causes to diminish the band gaps of doped MoSe2. The change in doping site and dopant element results in a significant reduction in the bandgap of doped MoSe2. To gain more insight into the electronic properties of X-doped MoSe2 monolayer, the partial density of states (PDOS) of the dopants and neighbour Mo atoms are attached to the band structures. Our results give pleasing data regarding the optimization of bandgap which shows that halogen dopant provided n-type doping while the rest of the elements provided p-type doping in MoSe2, which helps to understand the electrical conductivity in addition to their utilization in semiconductor and other optoelectronic devices. We are optimistic that the findings in this work will help experimentalists to carry out their research on a real-world application, which will also widen the investigation of transition-metal dichalcogenides (TMDs) in other sectors.

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Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl)

Cited by 15 publications

References 63 publications

Tuning the electronic properties of molybdenum di-sulphide monolayers via doping using first-principles calculations

Tuning the electronic properties of molybdenum di-sulphide monolayers via doping using first-principles calculations

Engineering the Optoelectronic Properties of 2D Hexagonal Boron Nitride Monolayer Films by Sulfur Substitutional Doping

First-principles study of metals, metalloids and halogens doped monolayer MoSe₂ to tune its electronic properties

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Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl)

Cited by 15 publications

References 63 publications

Tuning the electronic properties of molybdenum di-sulphide monolayers via doping using first-principles calculations

Tuning the electronic properties of molybdenum di-sulphide monolayers via doping using first-principles calculations

Engineering the Optoelectronic Properties of 2D Hexagonal Boron Nitride Monolayer Films by Sulfur Substitutional Doping

First-principles study of metals, metalloids and halogens doped monolayer MoSe2 to tune its electronic properties

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First-principles study of metals, metalloids and halogens doped monolayer MoSe₂ to tune its electronic properties