Neutron diffraction study of the crystal structure of TlInSe<sub>2</sub> at high pressure

Mamedov, Nazim; Jabarov, S. H.; Козленко, Д. П.; Ismayilova, N. A.; Seyidov, МirHasan Yu.; Mammadov, T. G.; Dang, N. T.

doi:10.1142/s0217979219501492

Cited by 23 publications

(8 citation statements)

References 26 publications

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“…Soon after the discovery of non-trivial topological quantum states in chalcogen-based semiconductors with narrow band gaps and strong spin–orbit coupling (SOC), the two-dimensional (2D) layered semiconductors opened up a new avenue to scrutinize novel pressure-induced phenomena, such as quantum phase transitions, topological superconductors, charge density waves, structural phase transitions, Lifshitz transitions, and so forth. − In contrast to layered 2D materials, one-dimensional (1D) chain materials from the TlSe family such as TlInTe 2 , TlInSe 2 , TlGaTe 2 , and so forth are relatively under-explored from the perspective of high pressure research, , although they exhibit astonishing properties at ambient pressure. − For instance, TlInSe 2 exhibits exceptionally high thermoelectric properties, which is correlated to the formation of an incommensurate superlattice . TlInTe 2 exhibits a high figure of merit (1.78 for p-doped and 1.84 for n-doped at 300 K) with an intrinsic ultra-low lattice thermal conductivity (<0.5 W/mK in the temperature range 300–673 K) owing to the spatial fluctuation of the Tl 1+ cation inside the polyhedral framework of a sublattice formed by Tl 1+ and Te 2– ions. ,,− …”

Section: Introductionmentioning

confidence: 99%

Structural, Vibrational, and Electronic Properties of 1D-TlInTe₂ under High Pressure: A Combined Experimental and Theoretical Study

et al. 2021

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Analogous to 2D layered transition-metal dichalcogenides, the TlSe family of quasi-one dimensional chain materials with the Zintl-type structure exhibits novel phenomena under high pressure. In the present work, we have systematically investigated the high-pressure behavior of TlInTe 2 using Raman spectroscopy, synchrotron X-ray diffraction (XRD), and transport measurements, in combination with first principles crystal structure prediction (CSP) based on evolutionary approach. We found that TlInTe 2 undergoes a pressure-induced semiconductor-to-semimetal transition at 4 GPa, followed by a superconducting transition at 5.7 GPa (with T c = 3.8 K). An unusual giant phonon mode (A g ) softening appears at ∼10−12 GPa as a result of the interaction of optical phonons with the conduction electrons. The high-pressure XRD and Raman spectroscopy studies reveal that there is no structural phase transitions observed up to the maximum pressure achieved (33.5 GPa), which is in agreement with our CSP calculations. In addition, our calculations predict two high-pressure phases above 35 GPa following the phase transition sequence as I4/mcm (B37) → Pbcm → Pm3̅ m (B2). Electronic structure calculations suggest Lifshitz (L1 & L2-type) transitions near the superconducting transition pressure. Our findings on TlInTe 2 open up a new avenue to study unexplored high-pressure novel phenomena in TlSe family induced by Lifshitz transition (electronic driven), giant phonon softening, and electron−phonon coupling.

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Section: Introductionmentioning

confidence: 99%

Structural, Vibrational, and Electronic Properties of 1D-TlInTe₂ under High Pressure: A Combined Experimental and Theoretical Study

et al. 2021

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“…Furthermore, the pressure dependence of the lattice parameters demonstrates a remarkable degree of anisotropy in compressibility. Specifically, the results show that the lattice parameter 'a' undergoes a greater decrease than the lattice parameter 'c' [14].…”

Section: Introductionmentioning

confidence: 93%

Comprehensive DFT investigation of ternary thallium tetragonal crystals: assessing their viability for solar cell applications

Helaimia,

Maabed,

Benmakhlouf

et al. 2024

Phys. Scr.

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To ascertain the suitability of the TlInX2 (X =S, Se, Te) tetragonal structures for photovoltaic applications, first-principles calculations were carried out using the pseudopotential plane wave method to assess the structural, electronic, elastic, and optical characteristics of the considered compounds via the DFT software CASTEP. For all three compounds, our calculated structural parameters were in excellent agreement with both the experimental and previous theoretical results. Our calculations provided the first predicted elastic constants for the TlInS2, TlInSe2 and TlInTe2 compounds. The three tetragonal systems were mechanically stable and exhibited pronounced and noticeable elastic anisotropy. Analysis of the optical properties revealed that TlInX2 (X =S, Se, Te) exhibited distinct absorption in the ultraviolet radiation range and pronounced optical anisotropy. The calculated bandgap values obtained using the HSE06 hybrid functional were 1.68 eV, 1.38 eV, and 1.36 eV for TlInS2, TlInSe2 and TlInTe2, respectively. These findings are of significant interest because they categorize all three compounds as promising candidates for use in photovoltaic cell applications.

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“…and quaternary chalcogenides. [207,[233][234][235][236][237] Furthermore, many of its binary chalcogenides structures are semiconducting, and therefore still interesting to study from both a basic and applied point of view these compounds tend to form thin films easily, since their respective crystal structures are layered. [102,105,[238][239][240][241][242][243] A useful technique for depositing thallium chalcogenide thin film is the chemical bath deposition method (CBD, called also solution growth).…”

Section: Thallium Chalcogenides Thin Films and Their Fabricationmentioning

confidence: 99%

A New, Thorough Look on Unusual and Neglected Group III‐VI Compounds Toward Novel Perusals

Guzzetta

Jellett

Azadmanjiri

et al. 2023

Small

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been permitted. [4][5][6][7] Although, the employment of 2D nanosheets, especially in biomedicine, is still in its primordial state and has permitted to the realization of novel advancements in such applications. [8][9][10] It needs to be highlighted that some of these compounds present mild cytotoxicity and dose-dependent induced metabolic disadvantages. [11,12] Albeit direct use in the body is not yet advisable, it is possible to indirectly employ these compounds in the creation of wearable devices for tracking vital parameters. [13] Research on such topics, both from fundamental and applied studies has led to an exponential increase in the number of publications during the last 10 years (Figure 1c). [14] One of the pivotal characteristics of 2D nanostructures is their high specific area-to-thickness ratio, which can be easily modulated through delamination processes. [15] Ultimately, the smallest crystals that can be created are mono-or bi-atomic layers. To understand how the nanocrystals form from bulk, it is important to comprehend the main characteristic features of the macrocrystals. A layered crystal lattice is presented in Figure 2. These crystals are governed by strong, covalent (or ionic) in-plane bonds, which are often arranged into hexagonal honeycombs. These individual sheets are linked together by inter-plane (inter-layer), and weak van der Waals (vdW) forces. The bond energies between the in-plane atoms, are the major contribution on the total energy of the lattice, leaving weak inter-plane interactions with relatively large distances (i.e., about few hundred picometers in graphene). These large inter-planar spaces are suitable attack points for size reduction, [16][17][18] which requires an external energy input from a providing source in order to delaminate single-layer crystals.The in-plane honeycomb structure is responsible for electrical transport and associated phenomena. For instance, the great mobility of p-electrons and their delocalization on the surface allows excellent transport in graphene. [23,24] However, in some other electro-and photoactivated semiconductors based on 2D materials, the electrical transport on the surface is responsible for the hole-electron confinement. [25] It can also produce poor electrical conduction by 2D materials such as hexagonal boron nitride (hBN) and so making them electrical insulators (see Figure 1a). [26] These differences in the layersThe attention on group III-VI compounds in the last decades has been centered on the optoelectronic properties of indium and gallium chalcogenides. These outstanding properties are leading to novel advancements in terms of fundamental and applied science. One of the advantages of these compounds is to present laminated structures, which can be exfoliated down to monolayers. Despite the large knowledge gathered toward indium and gallium chalcogenides, the family of the group III-VI compounds embraces several other noncommon compounds formed by the other group III elements. These compounds present various crystal lattices...

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Neutron diffraction study of the crystal structure of TlInSe₂ at high pressure

Cited by 23 publications

References 26 publications

Structural, Vibrational, and Electronic Properties of 1D-TlInTe₂ under High Pressure: A Combined Experimental and Theoretical Study

Structural, Vibrational, and Electronic Properties of 1D-TlInTe₂ under High Pressure: A Combined Experimental and Theoretical Study

Comprehensive DFT investigation of ternary thallium tetragonal crystals: assessing their viability for solar cell applications

A New, Thorough Look on Unusual and Neglected Group III‐VI Compounds Toward Novel Perusals

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Neutron diffraction study of the crystal structure of TlInSe2 at high pressure

Cited by 23 publications

References 26 publications

Structural, Vibrational, and Electronic Properties of 1D-TlInTe2 under High Pressure: A Combined Experimental and Theoretical Study

Structural, Vibrational, and Electronic Properties of 1D-TlInTe2 under High Pressure: A Combined Experimental and Theoretical Study

Comprehensive DFT investigation of ternary thallium tetragonal crystals: assessing their viability for solar cell applications

A New, Thorough Look on Unusual and Neglected Group III‐VI Compounds Toward Novel Perusals

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Product

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Neutron diffraction study of the crystal structure of TlInSe₂ at high pressure

Structural, Vibrational, and Electronic Properties of 1D-TlInTe₂ under High Pressure: A Combined Experimental and Theoretical Study

Structural, Vibrational, and Electronic Properties of 1D-TlInTe₂ under High Pressure: A Combined Experimental and Theoretical Study