Structural, Vibrational, and Electronic Study of α-As<sub>2</sub>Te<sub>3</sub> under Compression

Cuenca-Gotor, Vanesa P.; Sans, J. A.; Ibáñez, J.; Popescu, Cătălin; Gomis, O.; Vilaplana, R.; Manjón, F. J.; Leonardo, Aritz; Sagasta, Edurne; Suarez-Alcubilla, Ainhoa; Gurtubay, Idoia G.; Mollar, M.; Bergara, Aitor

doi:10.1021/acs.jpcc.6b06049

Cited by 40 publications

(59 citation statements)

References 96 publications

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“…On the other hand, the layered structure of orpiment is isostructural to that of -As2Se3 [64] and belongs to the same space group that the claudetite mineral (-As2O3); however, claudetite is not isostructural to orpiment, because the layered structure of the former is due to the arrangement of AsO3 molecules in a buckled structure [65] as in black phosphorous [66]. The layered structure of orpiment also bears some resemblance to the zigzag layered structure recently described for Sb2S3, Sb2Se3, and Bi2S3 [67-69], crystallizing in the orthorhombic Pnma structure, and to that of -As  Te3, crystallizing in the monoclinic C2/m phase [70]. In these former group-15 A2X3 sesquichalcogenides, the layers are clearly composed by spiral chains held together through long and weak A-X bonds, whereas in As2S3 the chains are connected through short and strong A-X bonds.…”

Section: 1-structural and Vibrational Characterization Of -As  Smentioning

confidence: 98%

“…Nevertheless, the theoretical pressure derivative of the bulk modulus at zero pressure is considerably smaller than the experimental value (B0'= 8.9(5)) in the case of simulations with vdW interactions (B0'=7.0(14)) than in simulations without vdW interactions (B0'= 7.9(6)). A comparison of these results with similar compounds, such as the claudetite polymorph of As2O3 or -As2Te3, indicates that orpiment presents a similar value of the bulk modulus to the former (B0= 15.5(4) GPa) [77], but a much smaller value to the bulk modulus than the latter (B0= 24(3) GPa)[70]. This result is consistent with the higher LEP activity of As atom in oxides and sulfides than in selenides and tellurides[71].…”

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confidence: 99%

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Orpiment under compression: metavalent bonding at high pressure

Cuenca-Gotor

Sans

Gomis

et al. 2020

Phys. Chem. Chem. Phys.

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We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide (-As 2 S 3 ), aka mineral orpiment, under compression. X-ray diffraction and Raman scattering measurements performed in orpiment samples at high pressure and combined with ab initio calculations have allowed us to determine the equation of state and the tentative assignment of the symmetry of many Raman-active modes of orpiment. From our results, we conclude that no first-order phase transition occurs up to 25 GPa at room temperature; however, compression leads to an isostructural phase transition above 20 GPa. In fact, As coordination increases from threefold at room pressure to more than fivefold above 20 GPa. This increase in coordination can be understood as the formation of metavalent bonding at high pressure, which results in a progressive decrease of the electronic and optical bandgap, an increase of the dielectric tensor and Born effective charges, and a considerable softening of many high-frequency optical modes with pressure. The formation of metavalent bonding may also explain the behavior of other group-15 sesquichalcogenides under compression.Moreover, our results suggest that group-15 sesquichalcogenides either show metavalent bonding at room pressure or undergo a transition from p-type covalent bonding at room pressure towards metavalent bonding at high pressure, as a preceding phase towards metallic bonding at very high pressure.KEYWORDS: group-15 sesquichalcogenides, high-pressure, x-ray diffraction, Raman scattering, electronic band structure, ab initio calculations, metavalent or resonant bonding 1.-INTRODUCTIONArsenic sulfide (As2S3) and in particular the monoclinic polymorph (-As2S3), aka mineral orpiment, is one of the ores of As together with minerals realgar (-As4S4) and arsenopyrite (FeAsS) [1]. In particular, orpiment and realgar have been known since ancient times, with realgar being used as an orange-red pigment and orpiment as a gold-like pigment, hence his mineral name orpiment (Aurum pigmentum in latin) [2]. Due to the high chemical stability of -As2S3, the canary yellow or King's yellow pigment was obtained from molten orpiment and has been extensively used in papyrus and objects of ancient Egypt that date back to 3.1 millennia BC [3-5]. Additionally, As2S3 crystals and glasses have been used as drugs to treat different illnesses, such as prophylactic diseases, asthma, tuberculosis or diabetes, and were also prescribed as antiseptics and sedative by Aristotle and Hippocrates (IV century BC). Moreover, orpiment has been used since ancient times in traditional Chinese medicine for the treatment of inflammation, ulcers, convulsions, and schistosomiasis [6]. Nowadays, arsenic trisulfide has proved to exhibit an excellent activity and positive effects in cancer therapy [7]. Finally, it must be stressed that in the last decades arsenic sulfides have been investigated for different applications in photonics and non-linear optics since the...

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Section: 1-structural and Vibrational Characterization Of -As  Smentioning

confidence: 98%

mentioning

confidence: 99%

Orpiment under compression: metavalent bonding at high pressure

Cuenca-Gotor

Sans

Gomis

et al. 2020

Phys. Chem. Chem. Phys.

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“…Figure 1 b shows the measured Raman spectrum of the prepared α-As 2 Te 3 particles. The A 1 mode E″ mode of Te are shown at 125 cm −1 and 141 cm −1 , and two high-frequency modes were observable at 171 cm −1 and 200 cm −1 , respectively 75 . XPS measurements were conducted to analyze the stoichiometry of the α-As 2 Te 3 particles.…”

Section: Resultsmentioning

confidence: 88%

“…However, only a few investigations on As 2 Te 3 have been conducted so far. Those limited investigations were mostly focused on thermoelectric, vibrational, and electronic properties [71][72][73][74][75] and thus there has been no research on the optical properties of As 2 Te 3 , to the best of our knowledge.…”

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confidence: 99%

Nonlinear optical properties of arsenic telluride and its use in ultrafast fiber lasers

Lee

Jhon

Lee

et al. 2020

Sci Rep

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We report the first investigation results of the nonlinear optical properties of As2Te3. More specifically, the nonlinear optical absorption properties of the prepared α-As2Te3 were investigated at wavelengths of 1.56 and 1.9 μm using the open-aperture (OA) Z-scan technique. Using the OA Z-scan technique, the nonlinear absorption coefficients (β) of α-As2Te3 were estimated in a range from (− 54.8 ± 3.4) × 104 cm/GW to (− 4.9 ± 0.4) × 104 cm/GW depending on the irradiance of the input beam at 1.56 μm, whereas the values did from (− 19.8 ± 0.8) × 104 cm/GW to (− 3.2 ± 0.1) × 104 cm/GW at 1.9 μm. In particular, the β value at 1.56 μm is an order of magnitude larger than the previously reported values of other group-15 sesquichalcogenides such as Bi2Se3, Bi2Te3, and Bi2TeSe2. Furthermore, this is the first time report on β value of a group-15 sesquichalcogenide at a 1.9-μm wavelength. The density functional theory (DFT) calculations of the electronic band structures of α-As2Te3 were also conducted to obtain a better understanding of their energy band structure. The DFT calculations indicated that α-As2Te3 possess sufficient optical absorption in a wide wavelength region, including 1.5 μm, 1.9 μm, and beyond (up to 3.7 μm). Using both the measured nonlinear absorption coefficients and the theoretically obtained refractive indices from the DFT calculations, the imaginary parts of the third-order optical susceptibilities (Im χ(3)) of As2Te3 were estimated and they were found to vary from (− 39 ± 2.4) × 10–19 m2/V2 to (− 3.5 ± 0.3) × 10–19 m2/V2 at 1.56 μm and (− 16.5 ± 0.7) × 10–19 m2/V2 to (− 2.7 ± 0.1) × 10–19 m2/V2 at 1.9 μm, respectively, depending on the irradiance of the input beam. Finally, the feasibility of using α-As2Te3 for SAs was investigated, and the prepared SAs were thus tested by incorporating them into an erbium (Er)-doped fiber cavity and a thulium–holmium (Tm–Ho) co-doped fiber cavity for both 1.5 and 1.9 μm operation.

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“…It was found that the degree of transparency and the surface roughness of the deposited films increase with increasing of the Te content. Furthermore, the electronic structures and vibrational properties of the layered

α

phase As 2 Te 3 was studied under compression . However, compared to widely studies in 3D form As 2 Te 3 , monolayer forms had not been investigated so far.…”

Section: Introductionmentioning

confidence: 99%

Monolayer AsTe₂: Stable Robust Metal in 2D, 1D and 0D

2018

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The structural, phononic, and electronic properties of the monolayer structures of AsTe are characterized by performing density functional theory (DFT) calculations. Total energy optimization and phonon calculations reveal that single layers of the 2H-AsTe and 1T-AsTe phases form dynamically stable crystal structures. Electronic structure analysis also shows that both 2H and 1T phases have nonmagnetic metallic character. It is also predicted that the metallic nature of the ultra-thin both 2H-AsTe and 1T-AsTe structures remain unchanged even under high biaxial strain values. For further examination of the dimensionality effect in the robust metallicity in 2D AsTe phases, electronic characteristics of 1D nanoribbons and 0D quantum dots are also investigated. It is found that independent from the dimension and crystallographic orientations 0D and 1D structures of 2H- and 1T-AsTe structures have metallic behavior. It is found that single layers of AsTe are quite promising materials for nanodevice applications owing to the robust metallic character.

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Structural, Vibrational, and Electronic Study of α-As₂Te₃ under Compression

Cited by 40 publications

References 96 publications

Orpiment under compression: metavalent bonding at high pressure

Orpiment under compression: metavalent bonding at high pressure

Nonlinear optical properties of arsenic telluride and its use in ultrafast fiber lasers

Monolayer AsTe₂: Stable Robust Metal in 2D, 1D and 0D

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Structural, Vibrational, and Electronic Study of α-As2Te3 under Compression

Cited by 40 publications

References 96 publications

Orpiment under compression: metavalent bonding at high pressure

Orpiment under compression: metavalent bonding at high pressure

Nonlinear optical properties of arsenic telluride and its use in ultrafast fiber lasers

Monolayer AsTe2: Stable Robust Metal in 2D, 1D and 0D

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Structural, Vibrational, and Electronic Study of α-As₂Te₃ under Compression

Monolayer AsTe₂: Stable Robust Metal in 2D, 1D and 0D