Mechanical strength and flexibility in alpha '-4H borophene

Shobair Mohammadi Mozvashi,Meysam Bagheri Tagani,Sahar Izadi Vishkayi,Mohammad Ali Mohebpour

doi:10.1038/s41598-021-87246-3

Shobair Mohammadi Mozvashi, Meysam Bagheri Tagani + Show 2 more

Open Access

https://doi.org/10.1038/s41598-021-87246-3

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Abstract

Very recently, a novel phase of hydrogenated borophene, namely alpha '-4H, has been synthesized in a free-standing form. Unlike pure borophenes, this phase shows very good stability in the air environment and possesses semiconducting characteristics. Because of the interesting stiffness and flexibility of borophenes, herein, we systematically studied the mechanical properties of this novel hydrogenated phase. Our results show that the monolayer is stiffer (Y_text {xy} = sim 195 N/m) than group IV and V 2D materials and even than MoS_2, while it is softer than graphene. Moreover, similar to other phases of borophene, the inherent anisotropy of the pure monolayer increases with hydrogenation. The monolayer can bear biaxial, armchair, and zigzag strains up to 16, 10, and 14% with ideal strengths of approximately 14, 9, and 12 N/m, respectively. More interestingly, it can remain semiconductor under this range of tension. These outstanding results suggest that the alpha '-4H is a promising candidate for flexible nanoelectronics.

Highlights

Very recently, a novel phase of hydrogenated borophene, namely α′-4H, has been synthesized in a free-standing form
Α′-4H borophene is a semiconductor with an indirect band gap of 2.48 eV which is very desirable for nanoelectronics and optoelectronics
density functional theory (DFT) simulations were done by the authors for better understanding of the experiment

Summary

Introduction

A novel phase of hydrogenated borophene, namely α′-4H, has been synthesized in a free-standing form. We firstly introduce the newly hydrogenated borophene and speak about its physical configuration, electronic structure, and dynamical stability, and focus on the mechanical aspects and report its stiffness and strength. Different positions for hydrogen atoms were tested and the optimized configuration, which is the most supportive one with the experiment in aspects of lattice constant, band gap, and dynamical stability was chosen.

Results

Conclusion