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In 2016, bulk tellurium was experimentally observed as a remarkable thermoelectric material. Recently, two-dimensional (2D) tellurium, called tellurene, has been synthesized and has exhibited unexpected electronic properties compared with…

Computational Physics · Physics 2019-06-05 Zhibin Gao , Gang Liu , Jie Ren

The lattice thermal conductivity and thermal transport properties of 2D $\alpha$-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low as 3.04 W m$^{-1}$ K$^{-1}$ at room…

Computational Physics · Physics 2020-01-30 Gang Liu , Zhibin Gao , Guo-Ling Li , Hui Wang

We study the lattice thermal conductivity of two-dimensional (2D) pentagonal systems, such as penta-silicene and penta-germanene. Penta-silicene has been recently reported, while the stable penta-germanene, belonging to the same group IV…

Materials Science · Physics 2019-10-31 Zhibin Gao , Zhaofu Zhang , Gang Liu , Jian-Sheng Wang

Monolayer molybdenum trioxide (MoO$_3$) is an emerging two-dimensional (2D) material with high electrical conductivity. Using first-principles calculations and a Boltzmann transport theoretical framework, we predict record low…

Materials Science · Physics 2021-06-09 Zhen Tong , Traian Dumitrică , Thomas Frauenheim

Excitations and scatterings among the quantized lattice vibrations, i.e., phonons, govern the lattice thermal conductivity ($\kappa_l$) in crystalline solids. Therefore, effective modulation of $\kappa_l$ can be achieved through selective…

Materials Science · Physics 2025-07-09 Jyoti Duhan , Chris Wolverton , Koushik Pal

Tellurium (Te) is an intrinsically p-type doped narrow bandgap semiconductor with excellent electrical conductivity and low thermal conductivity. Bulk trigonal Te has been theoretically predicted and experimentally demonstrated to be an…

Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles…

2H phase (trigonal prismatic D3h) of layered two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted a lot of interests due to the superior electronic and optoelectronic properties. However, flexible electronic devices…

Computational Physics · Physics 2019-06-04 Yi Wang , Zhibin Gao , Jun Zhou

We report the discovery of temperature-invariant ultralow thermal conductivity ($\kappa$) in monolayer $\beta'$-In$_2$Se$_3$, a two-dimensional ferroelectric crystal with in-plane polarization. Using a combination of generalized Wigner…

Materials Science · Physics 2025-01-24 Wenjie Zhou , Shi Liu

Bulk gallium oxide (Ga2O3) has been widely used in lasers, dielectric coatings for solar cells, deep-ultraviolet transistor applications due to the large band gap over 4.5 eV. With the miniaturization of electronic devices, atomically thin…

Materials Science · Physics 2021-09-27 Gang Liu , Zhaofu Zhang , Hui Wang , GuoLing Li , Zhibin Gao

Two-dimensional (2D) crystals proved revolutionary soon after graphene was discovered in 2004. However, 2D amorphous materials only became accessible in 2020 and remain largely unexplored. In particular, the thermophysical properties of…

We compute the thermal conductivity of monolayer beryllene using the linearized phonon Boltzmann transport equation with interatomic force constants obtained from \textit{ab-initio} calculations. Monolayer beryllene exhibits an impressive…

Materials Science · Physics 2024-09-10 Sapta Sindhu Paul Chowdhury , Santosh Mogurampelly

We measure the thermal conductivity ($\kappa$) of individual InAs nanowires (NWs), and find that it is 3 orders of magnitude smaller than the bulk value in the temperature range of 10 to 50 K. We argue that the low $\kappa$ arises from the…

Thermoelectric technology is an alternate way to efficiently utilize the energy by converting waste heat into electricity. Thermoelectric requires material with low thermal conductivity to improves its thermoelectric performance. In this…

Materials Science · Physics 2021-01-22 Rajmohan Muthaiah , Jivtesh Garg

From next generation gas turbines to scavenging waste heat from car exhausts, finding new materials with ultra-low thermal conductivity ($\kappa$) has the potential to lead to large gains in device efficiency. Crystal structures with…

The microscopic physics behind low lattice thermal conductivity of single crystal rocksalt lead telluride (PbTe) is investigated. Mode-dependent phonon (normal and umklapp) scattering rates and their impact on thermal conductivity were…

Prior ultralow thermal conductivity materials are not suitable for thermoelectric applications due to the limited electronic transport in the materials. Here, we present a new class of ultralow thermal conductivity materials with…

Materials Science · Physics 2018-06-27 Bin Huang , Weidong Zheng , Yee Kan Koh

A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the…

Materials Science · Physics 2016-02-23 Bo Peng , Hao Zhang , Hezhu Shao , Yuchen Xu , Xiangchao Zhang , Heyuan Zhu

Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be highly electrically conducting while simultaneously thermally insulating. This is fundamentally challenging since electrical and thermal conduction…

Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room…

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