Monolayer SnP₃: an excellent p-type thermoelectric material

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Two-dimensional (2D) materials are crucial for advanced electronic and energy applications.
• Monolayer SnP₃ is a novel 2D semiconductor with promising carrier mobility and optical absorption.
• Its potential in photovoltaic and thermoelectric (TE) fields requires detailed investigation of its TE properties.

Purpose of the Study:

• To investigate the thermoelectric properties of monolayer SnP₃.
• To understand the underlying mechanisms governing its thermal conductivity and Seebeck coefficient.
• To evaluate its potential as a high-performance thermoelectric material.

Main Methods:

• First-principles density functional theory (DFT) calculations.
• Semiclassical Boltzmann transport theory.
• Analysis of lattice thermal conductivity, Seebeck coefficient, and figure of merit (ZT).

Main Results:

• Monolayer SnP₃ exhibits low lattice thermal conductivity (∼4.97 W m^-1 K^-1) due to low acoustic group velocity and strong phonon scattering.
• A high Seebeck coefficient is achieved due to twofold degeneracy at the K point.
• A figure of merit (ZT) of 3.46 was calculated for p-type doping at 500 K, surpassing that of SnSe.

Conclusions:

• Monolayer SnP₃ demonstrates superior thermoelectric performance compared to established materials like SnSe.
• Its unique structural and electronic properties contribute to efficient thermoelectric energy conversion.
• This study highlights monolayer SnP₃ as a promising candidate for future thermoelectric device applications.