Doping-dependent optoelectronic, and magnetic properties of monolayer SnS

Asghar, Mazia; Ullah, Hamid; Iqbal, Muhammad Waqas; Shin, Young‐Han

doi:10.1016/j.mssp.2022.107049

Cited by 8 publications

(5 citation statements)

References 64 publications

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“…We have followed the refs. [40–42,44,45] to calculate the T C using the relation

k_{\text{B}} T_{\text{C}} = \frac{2 \cdot E}{3 n}

, [ 41,42 ] where Δ E is the energy difference between FM and AFM configurations and

n \textrm{ }

is the number of V atoms in a supercell. From our calculations, the T c values are estimated to be 563.2, 565.6, and 565.0 K for C1, C2, and C3, respectively.…”

Section: Resultsmentioning

confidence: 99%

Electronic Structure and Magnetic Anisotropy Response of Janus Monolayer VSeTe

Asghar,

Ullah,

Shin

et al. 2023

Physica Status Solidi (b)

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Herein, the electronic and magnetic properties of the 2D Janus monolayer VSeTe are computed based on first‐principles calculations. The structure stability plays a crucial role in real application for magnetic devices; it is found that the VSeTe favors 2H structure due to non‐negative frequencies in the phonon spectra. The VSeTe monolayer possesses a semiconductor nature with a bandgap of 1.03 eV (0.85 eV) for spin‐up (down) channels. Interestingly, it is shown in the computed results that VSeTe monolayer is a magnetic semiconductor with a magnetic moment of 1.00 . Additionally, the realization of magnetic anisotropy energy can pave the way to utilize VSeTe monolayer for applications in magnetic semiconductor devices.

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“…We have followed the refs. [40–42,44,45] to calculate the T C using the relation

k_{\text{B}} T_{\text{C}} = \frac{2 \cdot E}{3 n}

, [ 41,42 ] where Δ E is the energy difference between FM and AFM configurations and

n \textrm{ }

is the number of V atoms in a supercell. From our calculations, the T c values are estimated to be 563.2, 565.6, and 565.0 K for C1, C2, and C3, respectively.…”

Section: Resultsmentioning

confidence: 99%

Electronic Structure and Magnetic Anisotropy Response of Janus Monolayer VSeTe

Asghar,

Ullah,

Shin

et al. 2023

Physica Status Solidi (b)

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“…This suggests that for these cases the resulting lattice will be highly strained. We also computed the formation energies for the doped systems, E (d) f , using the expression [95]…”

Section: Eg(ev)mentioning

confidence: 99%

“…To determine the nature of the induced magnetism, we have performed spin polarized calculations corresponding to ferromagnetic (FM) and antiferromagnetic (AFM) configurations for each such monolayer. For these calculations, we have used the extended supercell of size 8 × 4 × 1, as discussed in the literature [95,96]. The energy difference between the FM and AFM states is calculated as ∆E = E FM − E AFM and presented in table 5.…”

Section: Doped Monolayers: Induced Magnetismmentioning

confidence: 99%

Engineering the electronic, magnetic, and optical properties of GaP monolayer by substitutional doping: a first-principles study

Dange,

Yogi,

Shukla

2023

J. Phys. D: Appl. Phys.

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In this paper we present a thorough first-principles density functional theory based computational study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP monolayer is found to have a periodically buckled structure, with an indirect band gap of 2.15 eV. The doping by X (B, Al, In, C, Si, Ge, Sn, Zn, and Cd) at the Ga site, and Y (N, As, Sb, O, S, Se, Te, Zn, and Cd) at the P site is considered, and an indirect to direct band gap transition is observed after doping by In at the Ga site. For several cases, significant changes in the band gap are seen after doping, while the system becomes metallic when O is substituted at the P site. The spin-polarized band structures are calculated for the monolayers with doping-induced magnetism, and we find that for some cases a direct band gap appears for one of the spin orientations. For such cases, we investigate the intriguing possibility of spin-dependent optical properties. Furthermore, for several cases the band gap is very small for one of the spin orientations, suggesting the possibility of engineering half metallicity by doping. For the layers with direct band gaps, the calculated optical absorption spectra are found to span a wide energy range in the visible and ultraviolet regions. The computed formation energies of both the pristine and doped structures are quite small, indicating that the laboratory realization of such structures is quite feasible. On the whole, our results suggest that the doped GaP monolayer is a material with potentially a wide range of applications in nanoelectronics, spintronics, optoelectronics, solar cells, etc.

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“…[41][42][43][44] It is well-known that the physical properties of thin films and nanoparticles, and specifically their electrical, optical, structural, and magnetic properties, can strongly depend on foreign dopants. 45,46 A variety of elements were incorporated within SnS thin films and nanoparticles to control their properties, including Se, 47 In, [48][49][50] Ni, 51 Cu, 52,53 Zn, 54,55 Al, 56 Bi, 57,58 Sb, 20 Ag, 59 Cd 60 and Fe. [61][62][63] Specifically, there are several reports on thin films of SnS deposited in the presence of Pb 2+ cations.…”

Section: Introductionmentioning

confidence: 99%