Thermoelectric performance of Bi2Sn2Te6 monolayer with ultralow lattice thermal conductivity induced by hybrid bonding properties: A theoretical prediction
Source abstract
Abstract
The crystal structure, mechanical stability, phonon dispersion, electronic transport properties and thermoelectric (TE) performance of the Bi2Sn2Te6monolayer are assessed with the first-principles calculations and the Boltzmann transport theory. The Bi2Sn2Te6monolayer is an indirect semiconductor with a band gap of 0.91 eV using the Heyd-Scuseria-Ernzerhof (HSE06) functional in consideration of the spin-orbit coupling (SOC) effect. The Bi2Sn2Te6monolayer is high thermodynamically and mechanically stable by the assessments of elastic modulus, phonon dispersion curves, and ab initio molecular dynamics (AIMD) simulations. The hybrid bonding characteristics are discovered in Bi2Sn2Te6monolayer, which is advantageous for phonon scattering. The antibonding interactions near the Fermi level weaken the chemical bonding and reduce the phonon vibrational frequency. Due to the short phonon relaxation time, strong anharmonic scattering, large Grüneisen parameter, and small phonon group velocity, an ultralow lattice thermal conductivity (0.27 W/(m·K)@300K) is achieved for the Bi2Sn2Te6monolayer. The optimal dimensionless figure of merit (ZT) values for then-type andp-type Bi2Sn2Te6monolayers are 2.68 and 1.63 at 700 K, respectively, associated with a high TE conversion efficiency of 20.01% at the same temperature. Therefore, the Bi2Sn2Te6monolayer emerges as a promising candidate for TE material with high conversion efficiency.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced Thermoelectric Materials and Devices · Thermal properties of materials · Advanced Thermodynamics and Statistical Mechanics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (81)
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