Modeling size and edge functionalization of MXene-based quantum dots and their effect on electronic and magnetic properties

Abstract

In the last six years, the synthesis of MXene-based quantum dots (MXQDs) has gained widespread attention. Due to the quantum confinement effect, it is possible to significantly improve their properties...

MXene's surface functionalization patterns and their impacts on magnetism

“…Several studies suggest that terminal groups, along with their vacancies, play a fundamental role in the properties of MXenes and may influence their magnetic, optical, and electronic behavior. 26,31,32,50,51 For this reason, in the next part of the study, we decided to investigate in more detail the different adsorption patterns of the terminal groups as well as their vacancy/desorption patterns. In line with this aim, the effect of surface coverage and adsorption/desorption pattern on the magnetic behavior of Ti 2 CT 2 MXenes was investigated.…”

Janus ScYCBr2 MXene as a Promising Thermoelectric Material

“…According to the calculated thickness, we can expect that the investigated compound has pronounced quantum-confinement (QC) effects. 48 Due to the dimension of the thickness, phonons will play a major role in thermal transport. However, because of the strong temperature dependence, the role of phonons declines gradually in the presence of a temperature gradient, which is mainly induced by the suppression of the phonon lifetime.…”

“…The table includes the lattice parameters previously reported for ScYCBr 2 and Sc 2 CBr 2 and related compounds. − In contrast to the parent structures, in the Janus-type structure, the bond lengths of Sc–Br and Y–Br are different. According to the calculated thickness, we can expect that the investigated compound has pronounced quantum-confinement (QC) effects . Due to the dimension of the thickness, phonons will play a major role in thermal transport.…”