Initial stages of ITO/Si interface formation: In situ x-ray photoelectron spectroscopy measurements upon magnetron sputtering and atomistic modelling using density functional theory

Abstract

Initial stages of indium tin oxide (ITO) growth on a polished Si substrate upon magnetron sputtering were studied experimentally using in-situ x-ray photoelectron spectroscopy measurements. The presence of pure indium and tin, as well as Si bonded to oxygen at the ITO/Si interface were observed. The experimental observations were compared with several atomistic models of ITO/Si interfaces. A periodic model of the ITO/Si interface was constructed, giving detailed information about the local environment at the interface. Molecular dynamics based on density functional theory was performed, showing how metal-oxygen bonds are broken on behalf of silicon-oxygen bonds. These theoretical results support and provide an explanation for the present as well as previous ex-situ and in-situ experimental observations pointing to the creation of metallic In and Sn along with the growth of SiO x at the ITO/Si interface. V C 2014 AIP Publishing LLC.

Questing and the application for silicon based ternary compound within ultra-thin layer of SIS intermediate region

“…Peaks of In2 and Sn2 belong to incomplete oxides of Indium and Tin accordingly. The O1 peaks corresponding to the dative bond of Indium and Tin oxides, while, the O2 peak indicates the existence of oxygen vacancy [14][15][16]. After 650 seconds, approaching the ITO interface, O3, In3, Sn3 peaks are beginning to emerge on the XPS spectral of In3d 5/2 , Sn3d 5/2 and O1s with the increase of etching depth.…”

“…are fitting peaks of single-crystal ITO film [14][15][16]. Among them, peaks of In1 and Sn1 are characteristic peaks of In 2 O 3 and SnO compounds correspondingly.…”

“…Consistent with the result of XRD, besides SiO x , there are also small amounts of In and Sn after 650 seconds. Probably, these elements exist with the form of a ternary compound of In-Si-O at the interface region [5,[13][14]. Fig.…”

An in situ XPS study of growth of ITO on amorphous hydrogenated Si: Initial stages of heterojunction formation upon processing of ITO/a-Si:H based solar cell structures

“…Molecular dynamics calculations on ITO/c‐Si structure revealed that oxygen from ITO was attracted to the Si phase, initiating formation of SiO x . Similarly, the first stage of metallic In and Sn formation was indicated via several metal‐O bonds being broken in the MD models .…”

“…In a previous paper we have studied the formation of ITO/c‐Si interface with a combination of density functional theory‐based molecular dynamics (DFT‐MD) and in situ XPS. Presence of photoelectron peak components related to pure indium and tin as well as Si bonded to oxygen at the ITO/Si interface were detected.…”