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Title: Interfacial charge transfer and Schottky barriers at c-Si/a-In heterojunctions
Authors: Fang, PX
Nihtianov, S
Sberna, P
de Wijs, GA
Fang, C
Keywords: Schottky heterojunction;interface interaction;ab initio molecular dynamics simulations;crystalline-Si/amorphous-In
Issue Date: 22-Aug-2022
Publisher: IOP Publishing
Citation: Fang, P.X. et al. (2022) ‘Interfacial charge transfer and Schottky barriers at c-Si/a-In heterojunctions’, Journal of Physics Communications. IOP Publishing. pp 1- 12. doi:10.1088/2399-6528/ac8854.
Abstract: Metal-Semiconductor (M/S) heterojunctions, better known as Schottky junctions play a crucial role in modern electronics. At present, the mechanisms behind the M/S junctions are still a subject of discussion. In this work, we investigate the interfaces between semiconducting crystalline Si and amorphous metallic indium, Si{0 0 1}/a-In and Si{1 1 1}/a-In using both ab initio molecular dynamics simulations and a Schottky-Mott approach. The simulations reveal the formation of a distinct border between the Si substrates and amorphous In at the interfaces. The In atoms adjacent to the interfaces exhibit atomic ordering. Charge transfer occurs from In to Si, forming c-Si−q/a-In+q charge barriers at the interfaces. This indicates that a crystalline p-Si/a-In heterojunction will have rectifying properties, which agrees with an analysis using the Schottky-Mott model which predicts a Schottky barrier height of 1.3 eV for crystalline p-Si/a-In using the calculated work function for a-In (3.82 eV). We further discuss the interfacial charge transfer, related hole-depletion regions in Si adjacent to the interfaces and the Schottky-Mott approximations.
ISSN: 2399-6528
Appears in Collections:Brunel Centre for Advanced Solidification Technology (BCAST)

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