Engineering of Hydrogenated (6,0) Single-Walled Carbon Nanotube Under Applied Uniaxial Stress: A DFT-1/2 and Molecular Dynamics Study

Overview

Journal ACS Omega

Publisher American Chemical Society

Specialty Chemistry

Date 2023 Feb 27

PMID 36844561

Authors

Yumnam Thakur Singh

Bhanu Chettri

Lalrin Kima

Zosiamliana Renthlei

Prasanta Kumar Patra

Mattipally Prasad

Juluru Sivakumar

Amel Laref

Madhav Prasad Ghimire

Dibya Prakash Rai

Affiliations

Soon will be listed here.

Abstract

Herein, we systematically studied the electronic, optical, and mechanical properties of a hydrogenated (6,0) single-walled carbon nanotube [(6,0) h-SWCNT] under applied uniaxial stress from first-principles density functional theory (DFT) and molecular dynamics (MD) simulation. We have applied the uniaxial stress range from -18 to 22 GPa on the (6,0) h-SWCNT (- sign indicates compressive and + indicates tensile stress) along the tube axes. Our system was found to be an indirect semiconductor (Γ-Δ), with a band gap value of ∼0.77 eV within the linear combination of atomic orbitals (LCAO) method using a GGA-1/2 exchange-correlation approximation. The band gap for (6,0) h-SWCNT significantly varies with the application of stress. The indirect to direct band gap transition was observed under compressive stress (-14 GPa). The strained (6,0) h-SWCNT showed a strong optical absorption in the infrared region. Application of external stress enhanced the optically active region from infrared to Vis with maximum intensity within the Vis-IR region, making it a promising candidate for optoelectronic devices. molecular dynamics (AIMD) simulation has been used to study the elastic properties of the (6,0) h-SWCNT which has a strong influence under applied stress.

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