Comparative Study of Strain-Engineered Thermoelectric Performance of 2D-Xene Nanoribbons

TL;DR

This study compares the thermoelectric performance of 2D-Xene nanoribbons under strain, revealing phosphorene's exceptional thermopower and providing design principles for optimizing thermoelectric devices using strain and width control.

Contribution

It offers a comprehensive comparative analysis of thermopower in various 2D-Xene nanoribbons, highlighting the effects of strain and width on thermoelectric properties for the first time.

Findings

Phosphorene nanoribbons exhibit high thermopower (62 kB/e).

Strain induces significant changes in thermopower, especially in graphene and silicene.

The 3p+2 family transitions from metallic to semiconducting under strain.

Abstract

The quest for efficient and scalable thermoelectric materials has catalyzed intense interest in quasi 1D nanoribbons, where reduced dimensionality and structural tunability can decouple key transport parameters to enhance energy conversion. In this work, we present a unified comparative study of the thermopower in armchair nanoribbons derived from five archetypal 2D materials: graphene, silicene, germanene, stanene and phosphorene. Using a tight binding model parametrized by first principles inputs and solved within the Landauer Buttiker formalism, we compute strain and width dependent thermopower across nanoribbons classified by width families (3p, 3p+1, 3p+2) over a wide range of uniaxial tensile strain. Our results reveal that thermoelectric behavior is governed by a complex interplay of bandgap evolution, chemical potential asymmetry, and quantum confinement. While graphene and silicene exhibit pronounced family and width sensitive thermopower enhancement under moderate strain, heavier Xenes such as germanene and stanene show diminished responses. In particular, phosphorene nanoribbons emerge as exceptional, exhibiting remarkably high thermopower (62 kB/e), a consequence of their large, persistent bandgap and anisotropic electronic structure. Across all systems, the 3p+2 family transitions from near-metallic to semiconducting under strain, enabling dramatic activation of thermopower in previously inactive configurations. This systematic cross material analysis delineates the design principles for the optimization of TE in 1D nanoribbons, highlighting the strategic use of width control and strain engineering. Our findings identify phosphorene as an intrinsically superior thermoelectric material and position strained Xene nanoribbons as promising candidates for tunable, low-dimensional thermoelectric devices.