Electronic and magnetic properties of pristine and transition metal doped ZnTe nanowires

Abstract

We have carried out density functional theory based calculations for understanding the structural, electronic and magnetic properties of pristine and transition metal (TM) doped ZnTe nanowires. Pristine ZnTe nanowires (NWs) turn out to be semiconducting in nature, with the band gap varying with the diameter of the NWs. In Mn-doped ZnTe NWs, the Mn atoms retain a magnetic moment of 5 μB each and couple anti-ferromagnetically. A half metallic ferromagnetic state, although energetically not favorable, is observed arising from a strong hybridization between the d-states of Mn atoms and p-states of Te atoms. Further studies of V- and Sc-doped ZnTe NWs reveal the systems to be anti-ferromagnetic.

Atomic‐Ordering‐Induced Modulated Properties of Zigzag ZnTe Nanotubes

“…[ 53,54 ] It is further noted that II–VI compound semiconductors exhibit quantum confinement effect and, accordingly, their bandgaps increase with diminishing size of the semiconductor. [ 50,52,55,56 ] Therefore, our results are compatible with several II–VI nanostructures. It is observed that for class‐1 nanotubes bandgaps diminish from 2.281 to 2.042 eV as we enlarge the diameter from 11.571 to 21.613 Å.…”

Tunable structural and electrical properties of zigzag CdS nanotubes: A density functional study

“…We obtain similar type of variation pattern in case of armchair CdS nanotubes [56]. This trend is consistent with other II-VI compound nanotubes [55,56,[66][67][68][69]. It is observed that for type-I nanotubes bandgap ranges from 2.162 to 1.711 eV and in type-II from 1.291 to 0.871 eV.…”