Electronic band structure, thermodynamics and optical characteristics of BeO1−A (A = S, Se, Te) alloys: Insights from ab initio study

“…On the other hand, two dimensional (2D) materials, have attracted considerable attention due to their exceptional properties such as tunable optoelectronic properties, good mechanical properties, superior electron carrier mobility, good gas sensing, high surface-volume ratio, etc. [29][30][31][32][33][34][35][36] Meanwhile, the thermoelectric efficiency, electrochemical and photoresponse properties of a number of 2D materials were estimated first theoretically. 37 Among these 2D materials, Bi 2 X 3 (X= S, Se, Te) monolayers show interesting properties and thus can be used in spintronic devices, 38 construction of high-performance thermoelectric devices, 39 supercapacitors, 40 and nanoscale photodetectors.…”

Section: Introductionmentioning

confidence: 99%

Prediction of two-dimensional bismuth-based chalcogenides Bi₂X₃(X = S, Se, Te) monolayers with orthorhombic structure: a first-principles study

Bafekry¹,

Fadlallah²,

Jappor³

et al. 2021

J. Phys. D: Appl. Phys.

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First-principles calculation is a very powerful tool for discovery and design of novel twodimensional materials with unique properties needed for the next generation technology. Motivated by the successful preparation of Bi2S3 nanosheets with orthorhombic structure in the last year [K. A. Messalea et al., Adv. Mater. Interfaces 7, 2001131 (2020)] herein we gain a deep theoretical insight into the crystal structure, stability, electronic and optical properties of Bi2X3 (X=S, Se, Te) monolayers of orthorhombic phase employing the first-principles calculations. The Molecular dynamics study, phonon spectra, criteria for elastic stability, and cohesive energy results confirm the desired stability of the Bi2X3 monolayers. From S, to Se and Te, the work function value as well as stability of the systems decrease due to the decline in electronegativity. Mechanical properties study reveals that Bi2X3 monolayers have brittle nature. The electronic bandgap values of Bi2S3, Bi2Se3 and Bi2Te3 monolayers are predicted by the HSE06 functional to be 2.05 eV, 1.20 eV and 1.16 eV, respectively. By assessing the optical properties, it has been found that Bi2X3 monolayers can absorb ultraviolet light. The high in-plane optical anisotropy offers an additional degree of freedom in the design of optical devices. The properties revealed in our survey will stimulate and inspire the search for new approaches of orthorhombic Bi2X3 (X=S, Se, Te) monolayers synthesis and properties manipulation for fabrication of novel nanoelectronic and optoelectronic devices.

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“…Monolayer transition metal dichalcogenides (TMDs) have attracted great interest due to their excellent electrical and optical properties [1][2][3][4][5][6][7][8]: because of their semiconducting nature, TMDs allow to overcome the shortcomings of zero-bandgap graphene, showing attractive potential for constructing digital circuits [9,10] and next generation light-emitting devices [11,12]. In addition to the large range of available bandgaps of pristine S-, Se-and Te-based TMDs [13][14][15][16][17], the facile intermixing in different alloys [18][19][20][21][22] and stacking in heterostructures [23][24][25] give way to virtually infinite possibilities of electronic and optical properties engineering. Moreover, the integration of large-area semiconducting TMDs with existing complementary metal oxide silicon (CMOS) platforms promises fast advances in electronic and photonic technologies [26][27][28][29].…”

Section: Introductionmentioning

confidence: 99%

Thermal stability of monolayer WS₂ in BEOL conditions

et al. 2021

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Monolayer tungsten disulfide (WS2) has recently attracted large interest as a promising material for advanced electronic and optoelectronic devices such as photodetectors, modulators, and sensors. Since these devices can be integrated in a silicon (Si) chip via back-end-of-line (BEOL) processes, the stability of monolayer WS2 in BEOL fabrication conditions should be studied. In this work, the thermal stability of monolayer single-crystal WS2 at typical BEOL conditions is investigated; namely (i) heating temperature of 300 °C, (ii) pressures in the medium-(10 -3 mbar) and high-(10 -8 mbar) vacuum range;(iii) heating times from 30 minutes to 20 hours. Structural, optical and chemical analyses of WS2 are performed via scanning electron microscopy (SEM), Raman spectroscopy, photoluminescence (PL) and X-ray photoelectron spectroscopy (XPS). It is found that monolayer single-crystal WS2 is intrinsically stable at these temperature and pressures, even after 20 hours of thermal treatment. The thermal stability of WS2 is also preserved after exposure to low-current electron beam (12 pA) or low-fluence laser (0.9 mJ/m 2 ), while higher laser fluencies cause photo-activated degradation upon thermal treatment. These results are instrumental to define fabrication and in-line monitoring procedures that allow the integration of WS2 in device fabrication flows without compromising the material quality.

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Electronic band structure, thermodynamics and optical characteristics of BeO1−A (A = S, Se, Te) alloys: Insights from ab initio study

Cited by 47 publications

References 66 publications

First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate

First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate

Prediction of two-dimensional bismuth-based chalcogenides Bi₂X₃(X = S, Se, Te) monolayers with orthorhombic structure: a first-principles study

Thermal stability of monolayer WS₂ in BEOL conditions

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Electronic band structure, thermodynamics and optical characteristics of BeO1−A (A = S, Se, Te) alloys: Insights from ab initio study

Cited by 47 publications

References 66 publications

First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate

First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate

Prediction of two-dimensional bismuth-based chalcogenides Bi2X3(X = S, Se, Te) monolayers with orthorhombic structure: a first-principles study

Thermal stability of monolayer WS2 in BEOL conditions

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Product

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Electronic band structure, thermodynamics and optical characteristics of BeO1−A (A = S, Se, Te) alloys: Insights from ab initio study

Prediction of two-dimensional bismuth-based chalcogenides Bi₂X₃(X = S, Se, Te) monolayers with orthorhombic structure: a first-principles study

Thermal stability of monolayer WS₂ in BEOL conditions