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<p>This study investigates the thermoelectric (TE) properties of quasi-one-dimensional (quasi-1D) VS<sub>4</sub> within a&#xa0;theoretical monolayer model, focusing on the transport along the chain axis using first-principles calculations based on density functional theory (DFT), examining its electronic transport, thermal transport, and thermoelectric figure of merit (<i>ZT</i>). VS<sub>4</sub> consists of chain-like units composing a quasi-1D framework via weak inter-chain van der Waals interactions. This structural characteristic induces pronounced anisotropy, where the chain axis of VS<sub>4</sub> exhibits superior thermoelectric performance, which motivates a detailed investigation of the thermal transport properties in this direction. Weak inter-chain coupling further suppresses phonon propagation, producing a diminished lattice thermal conductivity (<i>κ</i><sub>l</sub>). By comparing different doping types, <i>n</i>-type doping is found to&#xa0;yield better <i>ZT</i> values compared with the <i>p</i>-type across all investigated temperature ranges. Under the optimal carrier concentration for each temperature, the <i>ZT</i> value reaches 1.00 at room temperature (300&#xa0;K) and increases to 2.55 at 700&#xa0;K. The calculations reveal that VS<sub>4</sub> exhibits significant <i>n</i>-type thermoelectric performance along the chain direction.</p> Graphical Abstract <p></p>

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First-Principles Calculations of Thermoelectric Properties of Quasi-One-Dimensional VS4 Along the Chain Axis

  • 期刊论文

  • 发表日期：

    2026年7月9日

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  • Rui Liu,
  • Jie He,
  • Jianhua Liu,
  • Guozhen Zhao,
  • Zhenming Xu

摘要

This study investigates the thermoelectric (TE) properties of quasi-one-dimensional (quasi-1D) VS4 within a theoretical monolayer model, focusing on the transport along the chain axis using first-principles calculations based on density functional theory (DFT), examining its electronic transport, thermal transport, and thermoelectric figure of merit (ZT). VS4 consists of chain-like units composing a quasi-1D framework via weak inter-chain van der Waals interactions. This structural characteristic induces pronounced anisotropy, where the chain axis of VS4 exhibits superior thermoelectric performance, which motivates a detailed investigation of the thermal transport properties in this direction. Weak inter-chain coupling further suppresses phonon propagation, producing a diminished lattice thermal conductivity (κl). By comparing different doping types, n-type doping is found to yield better ZT values compared with the p-type across all investigated temperature ranges. Under the optimal carrier concentration for each temperature, the ZT value reaches 1.00 at room temperature (300 K) and increases to 2.55 at 700 K. The calculations reveal that VS4 exhibits significant n-type thermoelectric performance along the chain direction.

Graphical Abstract