Theoretical study on the possibility of bipolar doping of ScN

TL;DR

This theoretical study uses density functional calculations to explore the potential for bipolar doping in scandium nitride (ScN), identifying possible dopants that can shift the Fermi level and induce p- or n-type behavior.

Contribution

It demonstrates, through computational modeling, that bipolar doping in ScN is theoretically feasible with specific dopants such as O, C, Ca, and Ti.

Findings

O and Ti introduce states at the bottom of the conduction band.

C and Ca create holes in the top of the valence band.

Bipolar doping in ScN is theoretically possible.

Abstract

Scandium nitride (ScN) is a semiconducting transition metal nitride for which there are not identified dopants. We present local density functional calculations, in supercell approach, for ScN doped with O and C in N-sites and Ca and Ti in Sc-sites. Small additions of these atoms have the effect of shifting the Fermi level within the electronic band structure. O and Ti bring occupied states in bottom of conduction band, while C and Ca produces holes in top of valence band. Based on the theory we propose that bipolar doping is possible to scandium nitride.