Study of the structural and electronic properties of three- and two-dimensional transition-metal dioxides using first-principles calculations

Tobar, Ángel Humanez; G, Jean F. Murillo; López, César Ortega; Mártinez, Jairo Arbey Rodríguez; R, Miguel J. Espitia

doi:10.1016/j.cocom.2020.e00498

Cited by 7 publications

(3 citation statements)

References 63 publications

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“…4, the relative energies exhibited rapid initial increments and then reached a converged value. According to our simulations, an exfoliation energy of 42 meV Å −2 is predicted for the isolation of the single-layer HfTe 5 , which is comparable to that of graphene, 60 ZrTe 3 , 61 and WO 2 , 60 namely 21, 25 and 62 meV Å −2 , respectively. Considering our predicted exfoliation energy, the prospect of experimentally isolating single-layer HfTe 5 from its bulk structures appears highly promising.…”

Section: A Single-layer Hftesupporting

confidence: 58%

Anisotropic structural, vibrational, electronic, optical, and elastic properties of single-layer hafnium pentatelluride: an ab initio study

Dogan,

Cetin,

Yagmurcukardes

2024

Nanoscale

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Section: A Single-layer Hftesupporting

confidence: 58%

Anisotropic structural, vibrational, electronic, optical, and elastic properties of single-layer hafnium pentatelluride: an ab initio study

Dogan,

Cetin,

Yagmurcukardes

2024

Nanoscale

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“…Twodimensional (2D) layered materials based on graphene began to become a hot spot for research, but the zero bandgap [2] of graphene restricts its use in electronic and optoelectronic devices. Therefore, people began to study other 2D materials, such as 2D transition metal sulfides [3][4][5][6] and 2D transition metal oxides [7][8][9]. These 2D materials exhibit unique electronic and optical properties and are used in various applications [10].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of the effect of alkali metals on the electronic and optical properties of SnS₂

Ma,

Liu,

et al. 2024

Phys. Scr.

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In this work, the electronic structure and optical properties of the monolayer SnS2 system have been doped with alkali metal atoms (X is Li, Na, K, and Rb) are investigated based on first-principles calculations of density functional theory. After the doping of alkali metal atoms, the bond lengths corresponding to the doped system increased compared to the pure SnS2 system. When alkali metal atoms are doped in the pure SnS2 system, the band gap value of the doped system increases and changes from an indirect band gap to a direct band gap. It is found that the density of states in the valence band near the Fermi energy level of all doped systems is primarily contributed by S atoms, and the conduction band is primarily contributed by Sn and S atoms. The polarizability of the doped SnS2systems is enhanced. Moreover, the absorption and reflection peaks of the SnS2doping system are redshifted, which improves the effective utilization rate of the infrared light region.

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“…Graphene has exceptional physical properties: it is lightweight and has high electrical and thermal conductivity, high electronic mobility, and zero bandgaps [1][2][3][4][5][6][7][8][9][10][11][12][13][14]. BN and other BN-based compounds are promising materials that are widely used in devices operating at high temperatures, high radio frequencies, and high-power laser diodes, or in devices required to operate in the ultraviolet region, solar detectors, field-effect transistors, and high-mobility transistors [15][16][17][18][19][20][21][22][23].…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure of Graphene on the Hexagonal Boron Nitride Surface: A Density Functional Theory Study

et al. 2022

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Poor electron-related cutting current in graphene-based field-effect transistors (FETs) can be solved by placing a graphene layer over a hexagonal boron nitride (BN) substrate, as established by Giovannetti et al. and other researchers. In order to produce high-quality results, this investigation uses 2 × 2 cells (~2.27% mismatch), given that larger cells lead to more favourable considerations regarding interactions on cell edges. In this case, the substrate-induced band gap is close to 138 meV. In addition, we propose a new material based on graphene on BN in order to take advantage of the wonderful physical properties of both graphene and BN. In this new material, graphene is rotated with respect to BN, and it exhibits a better mismatch, only ~1.34%, than the 1 × 1-graphene/1 × 1-BN; furthermore, it has a very small bandgap, which is almost zero. Therefore, in the bands, there are electronic states in cone form that are like the Dirac cones, which maintain the same characteristics as isolated graphene. In the first case (2 × 2-graphene/2 × 2-BN), for example, the resulting band gap of 138 meV is greater than Giovannetti’s value by a factor of ~2.6. The 2 × 2-graphene/2 × 2-BN cell is better than the 1 × 1-graphene/BN one because a greater bandgap is an improvement in the cutting current of graphene-based FETs, since the barrier created by the bandgap is larger. The calculations in this investigation are performed within the density functional theory (DFT) theory framework, by using 2 × 2-graphene/2 × 2-BN and 13 × 13-graphene/23 × 23-(0001) BN cells. Pseudopotentials and the generalized gradient approximation (GGA), combined with the Perdew–Burke–Ernzerhof parametrization, were used. Relaxation is allowed for all atoms, except for the last layer of the BN substrate, which serves as a reference for all movements and simulates the bulk BN.

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Study of the structural and electronic properties of three- and two-dimensional transition-metal dioxides using first-principles calculations

Cited by 7 publications

References 63 publications

Anisotropic structural, vibrational, electronic, optical, and elastic properties of single-layer hafnium pentatelluride: an ab initio study

Anisotropic structural, vibrational, electronic, optical, and elastic properties of single-layer hafnium pentatelluride: an ab initio study

First-principles study of the effect of alkali metals on the electronic and optical properties of SnS₂

Electronic Structure of Graphene on the Hexagonal Boron Nitride Surface: A Density Functional Theory Study

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Study of the structural and electronic properties of three- and two-dimensional transition-metal dioxides using first-principles calculations

Cited by 7 publications

References 63 publications

Anisotropic structural, vibrational, electronic, optical, and elastic properties of single-layer hafnium pentatelluride: an ab initio study

Anisotropic structural, vibrational, electronic, optical, and elastic properties of single-layer hafnium pentatelluride: an ab initio study

First-principles study of the effect of alkali metals on the electronic and optical properties of SnS2

Electronic Structure of Graphene on the Hexagonal Boron Nitride Surface: A Density Functional Theory Study

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First-principles study of the effect of alkali metals on the electronic and optical properties of SnS₂