Ab initio study of native defects in SnO under strain

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 behavior 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 more stable under tension and less stable under compression, irrespectively of the charge state. In contrast, O vacancies behave differently for different charge. It turns out that the most stable defect under compression is the +1 charged O vacancy in a Sn-rich environment and the charge neutral O interstitial in an O-rich environment. Therefore, compression can be used to transform SnO from an ntype into un-doped semiconductor.

Tailoring the electronic and magnetic properties of monolayer SnO by B, C, N, O and F adatoms

“…It is found that both bulk and ML SnO are indirect band gap semiconductor, in which VBM is situated among Γ-M line. However, the CBM is located at M point for bulk and shifted to Γ point for ML which is in excellent agreement with previous theoretical reports 13 14 15 . The involvement of spin-orbital coupling (SOC) is found to have no effect on the band structure, i.e.…”

“…and X a chalcogen atom, such S, Se, or Te) 9 10 11 and black phosphorus 12 (BP) that were recently extensively studied. More recently, layered tin (II) oxide (SnO) was found to show excellent semiconducting performances in which bipolar conductivity can be easily realized 13 14 15 16 . It is a rare example of layered oxide semiconductors that holds promise for a wide variety of technological applications 14 17 18 , which makes it quickly become the subject of significant theoretical and experimental investigations 1 13 14 18 19 .…”

“…The inter-layer lone-pair interaction was found to be crucial for understanding the electronic structure of SnO 14 . In analogy with other TMDCs-based layered structure, Sn–O–Sn slabs in SnO are stacked along [001] direction with weak dipole-dipole van der Waals interlayer interaction 1 14 15 . In its monolayer counterpart, the lack of dipole-dipole lone pair interaction shows great impact on the electronic structure and widens the band gap which bring additional potential applications.…”

“…In order to explore the potential applications of 2D materials, many strategies could be used to tune their electronic and magnetic properties, such as strain 15 , defects and substitutional doping 23 . It is well-known that the exfoliation or growth processes can introduce defects and impurities in 2D materials which can dramatically alter their electronic, thermal and mechanical properties.…”

“…Adsorption of foreign atoms is another effective and promising strategy for tuning the electronic and magnetic properties of 2D materials 23 30 . Considering that the scientific investigations on the properties of SnO has just started 14 15 16 18 19 31 32 33 34 , the role of extrinsic point-defects and the effects of adatoms on SnO need to be explored to widen the range of its applications.…”