Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

نویسندگان

چکیده

Abstract The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice conductivity ( ? l ). Here, we present the computational discovery a large family 628 thermodynamically stable quaternary chalcogenides, AMM?Q 3 (A = alkali/alkaline earth/post-transition metals; M/M? transition metals, lanthanides; Q chalcogens) using high-throughput density functional theory (DFT) calculations. We validate presence in these materials by calculating several predicted Peierls–Boltzmann transport equation. Our analysis reveals that originates from either strong anharmonicity enhances phonon-scatterings or rattler cations lead to multiple scattering channels their crystal structures. thermoelectric calculations indicate some semiconductors may possess high conversion efficiency with figure-of-merits exceeding 1 near 600 K. predictions suggest experimental research opportunities synthesis characterization stable, compounds.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Low lattice thermal conductivity of stanene

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 lattice thermal conductivity of stanene. A much lower thermal conductivity (11.6 W/mK) is observed in stanene, which indicates higher thermoelectric efficiency ...

متن کامل

Resonant bonding leads to low lattice thermal conductivity.

Understanding the lattice dynamics and low thermal conductivities of IV-VI, V2-VI3 and V materials is critical to the development of better thermoelectric and phase-change materials. Here we provide a link between chemical bonding and low thermal conductivity. Our first-principles calculations reveal that long-ranged interaction along the 〈100〉 direction of the rocksalt structure exist in lead ...

متن کامل

Lattice thermal conductivity of graphene with conventionally isotopic defects.

The thermal conductivity of doped graphene flake of finite size is investigated with emphasis on the influence of the mass of the substituting atoms on this property. It is shown that graphene doping by small concentrations of relatively heavy atoms results in a disproportionately large drop in lattice thermal conductivity.

متن کامل

Experimental Investigation of the Alumina/Paraffin Thermal Conductivity Nanofluids with a New Correlated Equation on Effective Thermal Conductivity

Liquid paraffin as a coolant fluid can be  applied in electronic devices as a result to its suitable capabilities such as electrical insulating, high heat capacity, chemical and thermal stability, and high boiling point. However, the poor thermal conductivity of paraffin has been confined its thermal cooling application. Addition of high conductor nanoparticles to paraffin can fix this drawback...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: npj computational materials

سال: 2021

ISSN: ['2057-3960']

DOI: https://doi.org/10.1038/s41524-021-00549-x