Issue 44, 2022

A penta-silicene nanoribbon-based 3D silicon allotrope with high carrier mobility and thermoelectric performance

Abstract

Motivated by the successful synthesis of penta-silicene nanoribbons using various experimental techniques, we design a new 3D silicon allotrope, labeled cco-Si48, by assembling such nanoribbons, confirm its dynamical, thermal and mechanical stabilities, and further study its electron/phonon transport and linear optical properties based on the state-of-the-art theoretical calculations. We find that cco-Si48 is a direct bandgap semiconductor with a gap of 1.46 eV, exhibiting a high hole mobility in the magnitude of 103 cm2 V−1 s−1 and a low lattice thermal conductivity of 6.33 W m−1 K−1 at 300 K. Unlike the commonly reported n-type silicon-based materials with high thermoelectric performance, the p-type cco-Si48 outperforms its n-type counterpart in the thermoelectric figure of merit (ZT) value with a considerable value of 0.57 at 800 K. We further demonstrate that the electron–phonon interactions play a critical role in determining the optimal carrier concentrations for the peak ZT values. This work expands penta-silicene nanoribbons to their 3D assembled structure with new features and applications.

Graphical abstract: A penta-silicene nanoribbon-based 3D silicon allotrope with high carrier mobility and thermoelectric performance

Supplementary files

Article information

Article type
Paper
Submitted
31 Aug 2022
Accepted
19 Oct 2022
First published
24 Oct 2022

Phys. Chem. Chem. Phys., 2022,24, 27413-27422

A penta-silicene nanoribbon-based 3D silicon allotrope with high carrier mobility and thermoelectric performance

Y. Shen, D. Ni, Y. Chen, J. Sun and Q. Wang, Phys. Chem. Chem. Phys., 2022, 24, 27413 DOI: 10.1039/D2CP04042E

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