The effect of edge configurations diversity on the energy gap in MXene zigzag nanoribbons based on Ti3C2O2 and Sc3C2F2

Abstract

In this study, we report the band structure and energy gap of different edges of Ti₃C₂O₂ and Sc₃C₂F₂ zigzag nanoribbons using tight-binding approximation. Our results show that in most widths of zigzag nanoribbons, the energy gap in different edge configurations has different values even though they have the same width. In Ti₃C₂O₂ nanoribbons, the presence of central atoms at the edge of the zigzag nanoribbon increases the band-gap and in Sc₃C₂F₂ nanoribbon, depending on the width of the nanoribbon, the presence of central atoms or surface atoms on the edge of the nanoribbon can increase the band-gap. The maximum difference reaches 0.3 eV in Sc₃C₂F₂ nanoribbon and 0.17 eV in Ti₃C₂O₂ nanoribbon. The band gap depending on the edge atoms can be important for the design and use of MXene nanoribbons in electronic and optoelectronic devices.