Prediction of thermoelectric properties for monolayer BiSbTeSe2

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures Pub Date : 2025-02-01 DOI:10.1016/j.physe.2024.116167

Bin Xu , Wenxu Zhao , Linxin Zuo , Cheng Qian , Shanshan Ma , Yusheng Wang , Xiujiang Dong , Lin Yi

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引用次数: 0

Abstract

The full-potential linearized augmented plane wave method and the semi-classical Boltzmann theory are used to calculate the thermoelectric properties of monolayer BiSbTeSe₂. For the monolayer BiSbTeSe₂, the Tran-Blaha-modified Becke-Johnson (TB-mBJ) method calculates a larger band gap than that calculated by the generalized gradient approximation (GGA) method. Where the bandgap calculated by TB-mBJ is 0.94, while the bandgap calculated by GGA is 0.85. The absence of imaginary frequencies in the monolayer BiSbTeSe₂ phonon band structure ensures its dynamic stability. The contribution of the optical branch to the lattice thermal conductivity is low due to the strong scattering of the optical branch. So the contribution to the lattice thermal conductivity mainly comes from the acoustic branch. The maximum frequency of the acoustic branch is 1.8. The monolayer BiSbTeSe₂ has a low lattice thermal conductivity due to the low frequency of the acoustic branch. AIMD simulations confirm its thermal stability. Finally, the ZT value of monolayer BiSbTeSe₂ is calculated using TB-mBJ to peak at about 0.98 at a carrier concentration of 2 × 10²⁰ cm⁻³ and a temperature of 1125 K. The ZT value of monolayer BiSbTeSe₂ is calculated using TB-mBJ.

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来源期刊

Physica E-low-dimensional Systems & Nanostructures 物理-纳米科技

CiteScore

7.30

自引率

6.10%

发文量

356

审稿时长

65 days

期刊介绍： Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals. Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena. Keywords: • topological insulators/superconductors, majorana fermions, Wyel semimetals; • quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems; • layered superconductivity, low dimensional systems with superconducting proximity effect; • 2D materials such as transition metal dichalcogenides; • oxide heterostructures including ZnO, SrTiO3 etc; • carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.) • quantum wells and superlattices; • quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect; • optical- and phonons-related phenomena; • magnetic-semiconductor structures; • charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling; • ultra-fast nonlinear optical phenomena; • novel devices and applications (such as high performance sensor, solar cell, etc); • novel growth and fabrication techniques for nanostructures