Buckling effects on electronic and optical properties of BeO monolayer: First principles study

Jalilian, Jaafar; Safari, Mandana; Naderizadeh, Sara

doi:10.1016/j.commatsci.2016.01.032

Cited by 36 publications

(21 citation statements)

References 28 publications

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“…In the light of ϵ 1 and ϵ 2 , the electron energy‐loss function L ( ω ), absorption function I ( ω ), reflective function R ( ω ) , refractive function n ( ω ), and extinction coefficient k ( ω ) are obtained as follows :

L true(ω true) = ϵ_{2} true(ω true) true/ [ϵ_{1}^{2} (ω) + ϵ_{2}^{2} (ω)],

I (ω) = \sqrt{2} ω {[\sqrt{ϵ_{1}^{2} (ω) + ϵ_{2}^{2} (ω)} - ϵ_{1} (ω)]}^{1 / 2},

R (ω) = {| false(\sqrt{ϵ false(ω false)} - 1 false) / false(\sqrt{ϵ false(ω false)} + 1 false) |}^{2},

n (ω) = true(1 / \sqrt{2} true) {[\sqrt{ϵ_{1}^{2} (ω) + ϵ_{2}^{2} (ω)} + ϵ_{1} (ω)]}^{1 / 2},

k (ω) = I

…”

Section: Resultsmentioning

confidence: 99%

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First‐principles study of structural, electronic, elastic, and optical properties of cubic KNbO₃ and KTaO₃ crystals

Zhang

et al. 2016

Physica Status Solidi (b)

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Cubic KNbO3 and KTaO3 crystals are studied using the first‐principles VASP code. By employing local density approximation (LDA), GGA‐PBE, and HSE06, the lattice parameters are optimized and compared with available experimental data, and the best agreement is achieved with HSE06. Electronic structures such as density of states, band structures, and charge‐density distribution are discussed in detail for both crystals. The single‐crystal elastic constants, polycrystalline elastic modulus, compressibility, Poisson's ratio, and anisotropy factors are obtained from the Voigt–Reuss–Hill approximation. The elastic anisotropy is modeled and visualized in the light of the elastic properties of both systems. The bandgaps of the two crystals are calculated with LDA, PBE, HSE06, and GW approximations (GW0), and the results of HSE06 and GW0 agree well with experimental data. Then the more reliable optical properties of KNbO3 and KTaO3 are acquired based on the bandgaps with HSE06, in which the previous scissors operator correction is avoided. Both crystals are brittle, and KTaO3 exhibits higher hardness and stiffness than KNbO3. Some novel results, such as Debye temperatures, sound velocities, and the extreme values of Young's modulus are obtained.

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L true(ω true) = ϵ_{2} true(ω true) true/ [ϵ_{1}^{2} (ω) + ϵ_{2}^{2} (ω)],

I (ω) = \sqrt{2} ω {[\sqrt{ϵ_{1}^{2} (ω) + ϵ_{2}^{2} (ω)} - ϵ_{1} (ω)]}^{1 / 2},

R (ω) = {| false(\sqrt{ϵ false(ω false)} - 1 false) / false(\sqrt{ϵ false(ω false)} + 1 false) |}^{2},

n (ω) = true(1 / \sqrt{2} true) {[\sqrt{ϵ_{1}^{2} (ω) + ϵ_{2}^{2} (ω)} + ϵ_{1} (ω)]}^{1 / 2},

k (ω) = I

…”

Section: Resultsmentioning

confidence: 99%

“…In the light of e 1 and e 2 , the electron energy-loss function L(v), absorption function I(v), reflective function R(v) [73], refractive function n(v), and extinction coefficient k(v) are obtained as follows [74]:…”

Section: Optical Propertiesmentioning

confidence: 99%

First‐principles study of structural, electronic, elastic, and optical properties of cubic KNbO₃ and KTaO₃ crystals

Zhang

et al. 2016

Physica Status Solidi (b)

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“…Similar behavior was found for BeO monolayers. The stability of a BeO monolayer is decreases with increasing planar buckling [25]. In addition, increasing planar buckling leads to elongation of the BN-bonds while the lattice constant is almost unchanged for all the considered values of buckling (see Tab.…”

Section: Electronic Propertiesmentioning

confidence: 87%

“…Graphene and BN monolayer stacked in different ways could open the band gap of graphene and the semiconducting heterostructures of periodic graphene/h-BN absorb light throughout a wide frequency range, from the near the IR to the UV, according to calculations of their optical spectra [24]. On the other hand, another interesting technique to tune and improve the electron and optical characteristics of a 2D material is tuning the planar buckling [25]. The optical spectrum is red-shifted, when σ bonds weaken and the number of π electrons increases, and the planar buckling can result in a tunable band gap as the energy band gap decreases, when the planar buckling parameter is increased, according to the findings.…”

Section: Introductionmentioning

confidence: 99%

Enhanced ultraviolet absorption in BN monolayers caused by tunable buckling

Abdullah¹,

Abdullah²,

Tang³

et al. 2022

Preprint

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The optical properties of a hexagonal Boron Nitride (BN) monolayer across the UV spectrum are studied by tuning its planar buckling. The strong σ-σ bond through sp 2 hybridization of a flat BN monolayer can be changed to a stronger σ-π bond through sp 3 hybridization by increasing the planar buckling. This gives rise to the s-and p-orbital contributions to form a density of states around the Fermi energy, and these states dislocate to a lower energy in the presence of an increased planar buckling. Consequently, the wide band gap of a flat BN monolayer is reduced to a smaller band gap in a buckled BN monolayer enhancing its optical activity in the Deep-UV region. The optical properties such as the dielectric function, the reflectivity, the absorption, and the optical conductivity spectra are investigated. It is shown that the absorption rate can be enhanced by (12-15)% for intermediate values of planar buckling in the Deep-UV region, and (15-20)% at higher values of planar buckling in the near-UV region. Furthermore, the optical conductivity is enhanced by increased planar buckling in both the visible and the Deep-UV regions depending on the direction of the polarization of the incoming light. Our results may be useful for optoelectronic BN monolayer devices in the UV range including UV spectroscopy, deep-UV communications, and UV photodetectors.

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“…If the planar buckling parameter is increased, a decrease in the energy band gap occurs. This shows that the planar buckling can remove energy level degeneracy in the conduction band, and the optical spectra are red-shifted to lower energy by raising the planar buckling factor [23]. Therefore, the BeO monolayer is expected to have a high electronic band gap, elastic modulus, tensile strength, and lattice thermal conductivity through DFT calculations.…”

Section: Introductionmentioning

confidence: 95%

High thermoelectric and optical conductivity driven by the interaction of Boron and Nitrogen dopant atoms with a 2D monolayer Beryllium Oxide

Abdullah,

Gudmundsson

2021

Preprint

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The electronic, thermal and optical properties of a monolayer BeO with Boron (B) and Nitrogen (N) co-dopant atoms are studied by means of a density functional theory computation. Our calculations reveal that BeO with BNcodopant atoms can give rise to more effective and outstanding performance for the thermal and optical responses. More significantly, the monolayer BeO with BN codopant atoms becomes a semiconductor with a direct band gap in comparison with the insulator behavior of pristine BeO. The particular attention of this work is paid to the influence of the atomic configuration and the interaction of the B and N dopant atoms with BeO. The interaction of the B and N atoms with the BeO monolayer diminishes degenerate energy states forming flat bands. It is also found that there is a strong attractive interaction between the O and N atoms forming a strong sigma bond breaking the symmetry of BeO structure. Consequently, the band gap is reduced leading to a semiconductor behavior with improved thermoelectric properties such as the Seebeck coefficient and the figure of merit. The reduced band gap and the flat bands induce a high optical responses such as the refractive index, the reflectivity and the optical conductivity in the visible light region. In addition, the anisotropy of a monolayer BeO with B and N atoms regarding different direction of electromagnetic polarization is presented. We anticipate that our results can be useful for design of both thermoelectric and optoelectronic devices.

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Buckling effects on electronic and optical properties of BeO monolayer: First principles study

Cited by 36 publications

References 28 publications

First‐principles study of structural, electronic, elastic, and optical properties of cubic KNbO₃ and KTaO₃ crystals

First‐principles study of structural, electronic, elastic, and optical properties of cubic KNbO₃ and KTaO₃ crystals

Enhanced ultraviolet absorption in BN monolayers caused by tunable buckling

High thermoelectric and optical conductivity driven by the interaction of Boron and Nitrogen dopant atoms with a 2D monolayer Beryllium Oxide

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Buckling effects on electronic and optical properties of BeO monolayer: First principles study

Cited by 36 publications

References 28 publications

First‐principles study of structural, electronic, elastic, and optical properties of cubic KNbO3 and KTaO3 crystals

First‐principles study of structural, electronic, elastic, and optical properties of cubic KNbO3 and KTaO3 crystals

Enhanced ultraviolet absorption in BN monolayers caused by tunable buckling

High thermoelectric and optical conductivity driven by the interaction of Boron and Nitrogen dopant atoms with a 2D monolayer Beryllium Oxide

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First‐principles study of structural, electronic, elastic, and optical properties of cubic KNbO₃ and KTaO₃ crystals

First‐principles study of structural, electronic, elastic, and optical properties of cubic KNbO₃ and KTaO₃ crystals