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

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

doi:10.1007/s00894-021-04938-3

Cited by 5 publications

(4 citation statements)

References 51 publications

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“…The results shown in figures 6(a)-(g) give explanations for the contribution of orbitals showing significant improvement in the electronic characteristics of the doped material. As described in figure 2, the S-3p orbitals contribute to Mo-4d orbitals in the valence and the conduction bands in pristine MoS 2 monolayer which is in close agreement with other outcomes [30][31][32][33][34][35]. During investigation of the strain-dependent electronic and magnetic properties of two-dimensional (2D) monolayer and bilayer MoS 2 , Lu et al predicted the same contributions [50].…”

Section: Doping At S-site (Mo Rich Condition)supporting

confidence: 73%

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: Doping At S-site (Mo Rich Condition)supporting

confidence: 73%

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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“…F and Cl both belong to the halogen group and are effective in subdividing the band gap when replacing the B atom. However, S and O both belong to group-VI and help in reducing the band gap of h-BN when they replace N. 122 Huang et al showed that the ternary B-C-N alloy features a delocalized 2D electron system with sp 2 carbon incorporated in the h-BN lattice where the bandgap can be adjusted by the amount of incorporated carbon to produce unique functions. 123 Using the first principles approach, Zhao et al found that C-doped h-BN has excellent ORR activity, and Fang et al found that Si-doped h-BN has facile activity to capture CO 2 .…”

Section: Doping Of Graphene (G)mentioning

confidence: 99%

Characteristics and performance of layered two-dimensional materials under doping engineering

Liu,

Huang,

Qiao

et al. 2024

Phys. Chem. Chem. Phys.

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“…The HOMO–LUMO research results demonstrated that the modification of S atoms led to electron redistribution, which inhibited the recombination of electron–hole pairs. Asif et al designed the M-doped h -BN (M= C, Al, Li, Si, Be) model to study the electronic properties . The impurity atoms were used to replace B or N atoms, and impurity levels were introduced into the electronic band structure of the modified system, which reduced the band gap of BN.…”

Section: Introductionmentioning

confidence: 99%

“…Asif et al designed the M-doped h-BN (M= C, Al, Li, Si, Be) model to study the electronic properties. 38 The impurity atoms were used to replace B or N atoms, and impurity levels were introduced into the electronic band structure of the modified system, which reduced the band gap of BN. At the same time, the introduction of impurity energy levels improved the conductivity of the composite materials.…”

Section: ■ Introductionmentioning

confidence: 99%

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Zhang,

Qin,

Zhu

et al. 2023

Langmuir

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To investigate the application of modified hexagonal boron nitride (h-BN) in the detection and monitoring of harmful gases (NO 2 , NO, NH 3 , and CO), first-principles calculations are applied to study the geometric structure and electronic behavior of the adsorption system. In this paper, the four adsorption sites, namely, B, N, bridge, and hollow sites, are considered to explore the stable adsorption structure of metals (M = Rh, Pd, Ag, Ir, Pt, and Au) on the BN surface. The calculation results demonstrate that the geometric structures of metal at the N-site are relatively stable. Subsequently, the different adsorption structures of NO 2 , NO, NH 3 , and CO on M-BN are researched. The electron transfer, charge difference density, and work function of the stable adsorption structure are calculated. The results show that NO 2 , NO, and CO have the strongest adsorption capacity in the Ir-BN system, with adsorption energies of −2.705, −5.064, and −3.757 eV, respectively. The Pt-BN system has an excellent adsorption performance (−2.251 eV) for NH 3 . Compared with the M-BN system, the work function of the adsorption system increases after adsorbing NO 2 , while it decreases after adsorbing NH 3 . This work shows that h-BN with metal modification is a potential material for online monitoring of harmful gases.

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

Cited by 5 publications

References 51 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

Characteristics and performance of layered two-dimensional materials under doping engineering

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

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

Cited by 5 publications

References 51 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

Characteristics and performance of layered two-dimensional materials under doping engineering

Adsorption of NO2, NO, NH3, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

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Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study