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

Yumnam Thakur Singh; Bhanu Chettri; Lalrin Kima; Zosiamliana Renthlei; Prasanta Kumar Patra; Mattipally Prasad; Juluru Sivakumar; Amel Laref; Madhav Prasad Ghimire; Dibya Prakash Rai

doi:10.1021/acsomega.2c07637

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

ACS Omega. 2023 Feb 7;8(7):6895-6907. doi: 10.1021/acsomega.2c07637. eCollection 2023 Feb 21.

Affiliations

¹ Department of Physics, North-Eastern Hill University, Shillong, Meghalaya793022, India.
² Physical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl796001, India.
³ Department of Physics, University College of Science, Osmania University, Hyderabad500007, TelanganaIndia.
⁴ Department of Physics and Astronomy, College of Science, King Saud University, Riyadh11451, Saudi Arabia.
⁵ Central Department of Physics, Tribhuvan University, Kirtipur, 44613Kathmandu, Nepal.

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. Ab initio 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.