Ab initio study of native defects in SnO under strain

KAUST, Physical Science & Engineering Division - Thuwal 23955-6900, Kingdom of Saudi Arabia

^(a) udo.schwingenschlogl@kaust.edu.sa

Received: 9 October 2013
Accepted: 19 March 2014

Abstract

Tin monoxide (SnO) has promising properties to be applied as a p-type semiconductor in transparent electronics. To this end, it is necessary to understand the behaviour of defects in order to control them. We use density functional theory to study native defects of SnO under tensile and compressive strain. We show that Sn vacancies are less stable under tension and more stable under compression, irrespectively of the charge state. In contrast, O vacancies behave differently for different charge states. It turns out that the most stable defect under compression is the charged O vacancy in an Sn-rich environment and the charge neutral O interstitial in an O-rich environment. Therefore, compression can be used to transform SnO from a p-type into either an n-type or an undoped semiconductor.