Origin of Low Thermal Conductivity in In<sub>4</sub>Se<sub>3</sub>

Luu, Son D. N.; Supka, Andrew; Vo, Dai Viet N.; Hung, Nguyen Tuan; Wojciechowski, K.; Fornari, Marco; Vaqueiro, Paz

doi:10.1021/acsaem.0c02489

Cited by 16 publications

(10 citation statements)

References 69 publications

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“…According to eq , the thermal conductivity is directly proportional to the phonon group velocity. Thus, materials with a lower elastic modulus are expected to possess a lower thermal conductivity. ,, Here, we adopt the stress-fluctuation method to calculate the elastic constants and mechanical properties of lp and np phases of five isoreticular DUT crystals. The theory of the stress-fluctuation method and simulation detail for calculating the mechanical properties are both presented in the Supporting Information.…”

Section: Results and Discussionmentioning

confidence: 99%

Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

2021

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Soft porous crystals (SPCs) or flexible metal–organic frameworks have great potential applications in gas storage and separation, in which SPCs can undergo phase transition due to external stimuli. Thus, understanding the effect of phase transition on the thermal transport in SPCs becomes extremely crucial because the latent heat generated in aforementioned applications is needed to be effectively removed. In this paper, taking the isorecticular DUT series as an example, the thermal transport property of SPCs during the phase transition from a large pore (lp) phase to a narrow pore (np) phase is comprehensively investigated by molecular dynamics simulations together with the Gree–Kubo method. According to our calculations, all DUT structures exhibit an ultralow thermal conductivity smaller than 0.2 W m–1K–1. In addition, we find that the effect of phase transition on the thermal transport property of different DUT materials considered here strongly depends on their porosities. As for DUT-48, its lp phase has a thermal conductivity larger than that of its np phase. However, in other DUT materials, i.e, DUT-47, DUT-49, DUT-50, and DUT-151, the thermal transport property of their lp phase is found to be weaker than that of their np phase. This complicated effect of phase transition on the thermal transport in SPCs can be explained by a porosity-dominated competition mechanism between the increased volumetric heat capacity and the aggravated phonon scattering during the phase transition process.

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Section: Results and Discussionmentioning

confidence: 99%

Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

2021

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“…Also, Figs. 6 (b), (d), (f) show the Table 8: Thermal properties of Si [36], SiO 2 [37], TiS 3 [38,39], and In 4 Se 3 [40]. results when the film thermal characteristics are contemplated.…”

Section: Result: Cases (I) and (Ii)mentioning

confidence: 99%

A time-fractional dual-phase-lag framework to investigate transistors with TMTC channels (TiS3, In4Se3) and size-dependent properties

Fotovvat¹,

Shomali²

2022

Preprint

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In this study, a time fractional dual-phase-lag model with temperature jump boundary condition as a choice for the Fourier's law replacement in thermal modeling of transistors, is utilized. In more details, the numerical simulation of heat transfer in newly proposed TMTC field effect transistors using fractional DPL equation has been investigated. Moreover, the Caputo fractional derivative is employed to formulate the finite difference scheme for discretization of the fractional DPL model. In order to obtain more precise results for the peak temperature rise, the temperature and heat flux profiles, the sizedependent thermal properties are taken into account. Also, the temperature jump boundary condition has been also applied by means of a mixed-type boundary condition. It is obtained that considering size-dependent thermal characteristics for transistors under study, results in increase of the peak temperature rise up to 250 percent. Furthermore, considering constant bulk thermal properties for the silicon MOSFET, certain oscillations are observed in the time-variation of the peak temperature rise for α= 0.7, 0.9 and 1. This presents the so-called negative bias temperature instability appearing in electronic nano-semiconductor devices. Finally, the hotspot temperature has been researched in transistors containing two-dimensional materials with quasi one-dimensional band structure channels. It is obtained that among the studied FETs, titanium trisulfide with maximum temperature increase

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“…To discuss the possibilities of further reducing the thermal conductivity, the phonon mean free path (MFP) of InSe is evaluated with the following expression: [ 34,39,40 ]

κ_{lat} = \frac{1}{3} C_{normalV} ν_{normala} l,

where C V is the heat capacity at constant volume, which can be replaced by C V = ρC P ( ρ represents sample density and C P represents the heat capacity at constant pressure), l is the phonon MFP. The MFP of InSe calculated by Equation (7) is 26.49 Å, which is much larger than the lattice parameters in the unit cell ( a = b = 4.004 Å and c = 16.682 Å).…”

Section: Resultsmentioning

confidence: 99%

“…Thus, the lattice thermal conductivity of InSe could be further suppressed by nanostructure engineering. Using the interatomic distance as the minimum phonon MFP, the minimum lattice thermal conductivity ( κ lat,min ) can be expressed as follows according to Cahill's model: [ 39,41,42 ]

κ_{lat, \min} = \frac{1}{2} {((), \frac{π}{6})}^{\frac{1}{3}} k_{normalB} V^{- \frac{2}{3}} (ν_{normall} + 2 ν_{normals}),

where V is the volume of per atom in the unit cell. Value of the minimum κ lat estimated by Equation (8) is ∼0.3 W m –1 K –1 .…”

Section: Resultsmentioning

confidence: 99%

Dynamic carrier transports and low thermal conductivity in n‐type layered InSe thermoelectrics

et al. 2021

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Semiconductor InSe with wide bandgap and layered crystal structure is expected to be a promising thermoelectric material, and its excellent plasticity brings great potential applications in flexible and wearable thermoelectric devices. To advance its thermoelectric performance, this work systematically investigates the carrier and phonon transport properties in n‐type InSe. It is found that InSe compound presents an exceptional dynamic carrier transport property due to the amphoteric indium (In+ and In3+), which contributes to favorable temperature‐dependent increasing carrier concentration. More importantly, with S alloying in InSe, the carrier concentration can be further enhanced from ∼3.2 × 1013 cm–3 in InSe to ∼4.8 × 1015 cm–3 in InSe0.97S0.03 at 300 K, because S (χP ∼ 2.58) with larger Pauling electronegativity than Se (χP ∼ 2.55) can induce more In3+ state to increase carrier concentration in matrix. This boosted dynamic carrier transport property benefits an obviously enhanced power factor. Additionally, InSe compound presents intrinsically low thermal conductivity ∼1.6 W m–1 K–1 at 300 K due to low‐symmetry crystal structure and strong anharmonicity. This work indicates that the special dynamic carrier transport property and intrinsically low thermal conductivity in InSe make it as a worth‐expecting thermoelectric material.

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Origin of Low Thermal Conductivity in In₄Se₃

Cited by 16 publications

References 69 publications

Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

A time-fractional dual-phase-lag framework to investigate transistors with TMTC channels (TiS3, In4Se3) and size-dependent properties

Dynamic carrier transports and low thermal conductivity in n‐type layered InSe thermoelectrics

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Origin of Low Thermal Conductivity in In4Se3

Cited by 16 publications

References 69 publications

Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

A time-fractional dual-phase-lag framework to investigate transistors with TMTC channels (TiS3, In4Se3) and size-dependent properties

Dynamic carrier transports and low thermal conductivity in n‐type layered InSe thermoelectrics

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Origin of Low Thermal Conductivity in In₄Se₃