Anisotropic properties and conduction mechanism of TlInSe2 chain semiconductor

Ebnalwaled, A. A.; Al-Orainy, R. H.

doi:10.1007/s00339-012-7455-8

Cited by 8 publications

(5 citation statements)

References 47 publications

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“…17,18 The Hall effect studies reported on the isostructural compound, TlInSe 2 , display different Hall mobility values both along and perpendicular to the chain. 19,20 Thus, the presence of two distinct bonding schemes, such as intrachain and interchain bonding in TlInTe 2 combined with its narrow band gap and strong SOC, provide a platform to explore a variety of pressure-induced phenomena including semiconductor to semimetal transition, structural phase transitions, superconductivity, Lifshitz transition, and an incommensurate phase formation (due to the spatial fluctuation of Tl 1+ cation inside the Thomson cube). The anisotropic bonding scheme in TlInTe 2 is anticipated to allow different compression rates along a and c directions, which may lead to bonding changes, gradual symmetry lowering structural transitions, anisotropic bond length changes, and so forth.…”

Section: ■ Introductionmentioning

confidence: 99%

“…The Te 2– anions in the anionic chains are interconnected via covalent bonding (intrachain bonding), whereas the anionic and cationic chains are connected to each other by weak ionic bonding (interchain bonding). The 1D character of TlInTe 2 is due to the formation of 1D chains in its crystal structure, and these chains make TlInTe 2 structurally identical to 1D Zintl-type compounds such as Ca 3 AlSb 3 , Ca 5 Al 2 Sb 6 , and so forth. , The Hall effect studies reported on the isostructural compound, TlInSe 2 , display different Hall mobility values both along and perpendicular to the chain. , Thus, the presence of two distinct bonding schemes, such as intrachain and interchain bonding in TlInTe 2 combined with its narrow band gap and strong SOC, provide a platform to explore a variety of pressure-induced phenomena including semiconductor to semimetal transition, structural phase transitions, superconductivity, Lifshitz transition, and an incommensurate phase formation (due to the spatial fluctuation of Tl 1+ cation inside the Thomson cube). The anisotropic bonding scheme in TlInTe 2 is anticipated to allow different compression rates along a and c directions, which may lead to bonding changes, gradual symmetry lowering structural transitions, anisotropic bond length changes, and so forth. , As a result, the vibrational and transport properties of this compound show anisotropic properties.…”

Section: Introductionmentioning

confidence: 99%

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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%

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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“…Using experimental room temperature data for the electrical conductivity, the relaxation time is obtained from = exp /(/) calc . For TlInSe 2 at 300 K experimental values of 3.9×10 -2  -1 m -1 and 4.44×10 -2  -1 m -1 have been reported for the electrical conductivity along the c-and b-axes, respectively [44]. Using these values together with the results of our DFT calculations with the SO interaction for (/) calc we obtain relaxation times  of 7.7110 -12 s and 1.810 -12 s along the c-and b-axes, respectively.…”

Section: E Transport Propertiesmentioning

confidence: 98%

“…In order to determine C we use T=300 K, the average relaxation time = 3.7910 -12 s and the carrier concentration n which corresponds to the doping level matching the experimental Hall coefficient R H,exp = 21.9 m 3 C -1 of TlInSe 2 reported in Ref. [44].…”

Section: E Transport Propertiesmentioning

confidence: 99%

Electronic structure and transport properties of TlInSe2 and Tl0·5Li0·5InSe2

Ghafari

Habicht

2019

Materials Today Energy

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We report calculations of the electronic structure of thermoelectric ternary chalcogenide TlInSe 2 in the pressure range 0-30 GPa and the Li-substituted compound Tl 0.5 Li 0.5 InSe 2 using density functional theory. Moreover, with Boltzmann transport theory the electronic transport properties of these compounds are investigated at the optimal p-doping level for a maximized power factor. We follow two possible band engineering routes by applying pressure and elemental substitution with Li to investigate a possible enhancement of the electronic properties for thermoelectric applications.Our study employs several exchange-correlation functionals including the spin-orbit interaction as well as the B3LYP hybrid functional. The band gap in TlInSe 2 obtained by using the Tran-Blaha modified Becke-Johnson functional is in good agreement with experimental data. We find a direct band gap for TlInSe 2 at the M-point and a slightly larger energy gap at the Z-point. The spin-orbit (SO) splitting is extracted from the calculated electronic band structure. When applying pressure to TlInSe 2 the Seebeck coefficient strongly decreases and band crossing results in metallic properties above 20 GPa. In contrast to TlInSe 2 , an indirect band gap is found for Tl 0.5 Li 0.5 InSe 2 with the valence band maximum located at an off-symmetry point along the M-X direction and the conduction band minimum located at an off-symmetry point along the X-P direction. In contrast to TlInSe 2 at ambient pressure, taking the SO coupling into account for Tl 0.5 Li 0.5 InSe 2 and TlInSe 2 at 20 GPa is necessary as it markedly changes the transport properties. Optimally doped p-type TlInSe 2 at ambient pressure has the most favorable electronic band structure for thermoelectric applications superior to both, optimally doped p-type TlInSe 2 under pressure and optimally doped p-type Tl 0.5 Li 0.5 InSe 2 .

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“…Исследование данных кристаллов и твердых растворов на их основе в лите-ратуре представлено большим количеством публикаций. В частности, они проявляют высокую анизотропию свойств, высокую тензо-и фоточувствительность, радиа-ционную чувствительность, специфичность оптических и электрических свойств [1][2][3][4][5][6][7]. Среди электрических свойств можно отметить нелинейное и отрицательное сопротивление, S-образность вольт-амперных характе-ристик, а также эффект переключения и памяти [8,9].…”

Section: Introductionunclassified

О фотопроводимости TlInSe-=SUB=-2-=/SUB=-

Исмайлов¹,

Abilov²,

Гасанова³

2017

Физика И Техника Полупроводников

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Исследованы вольт-амперные, люксамперные характеристики и кинетика релаксации фотопроводимости монокристаллов TlInSe2. Наблюдаемые аномально большие времена релаксации, tau~103 c, и другие особенности фотопроводимости объясняются по барьерной теории неоднородных полупроводников. Определена высота дрейфового Edr~0.1 эВ и рекомбинационного Er~0.45 эВ барьеров. DOI: 10.21883/FTP.2017.05.44425.8182

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Anisotropic properties and conduction mechanism of TlInSe2 chain semiconductor

Cited by 8 publications

References 47 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

Electronic structure and transport properties of TlInSe2 and Tl0·5Li0·5InSe2

О фотопроводимости TlInSe-=SUB=-2-=/SUB=-

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Anisotropic properties and conduction mechanism of TlInSe2 chain semiconductor

Cited by 8 publications

References 47 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

Electronic structure and transport properties of TlInSe2 and Tl0·5Li0·5InSe2

О фотопроводимости TlInSe-=SUB=-2-=/SUB=-

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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