Helium Incorporation Stabilized Direct-gap Silicides

TL;DR

This study explores helium incorporation into silicon to create stable, direct-gap silicon-based semiconductors with potential for solar cell applications, revealing new compounds with desirable electronic properties.

Contribution

It introduces helium-stabilized silicon compounds with direct or quasi-direct band gaps, offering a novel route to silicon-based semiconductors for optoelectronic use.

Findings

Si2He and Si3He are stable compounds formed with helium at high pressure.

Both compounds and their helium-free allotropes have band gaps suitable for solar cells.

Si2He shows higher absorption capacity than diamond cubic silicon.

Abstract

The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si. Structure predictions and first-principles calculations have shown that He reacts with Si at high pressure, to form the stable compounds Si2He and Si3He. Both compounds have host-guest structures consisting of a channel-like Si host framework filled with He guest atoms. The Si frameworks in two compounds could be persisted to ambient pressure after removal of He, forming two pure Si allotropes. Both Si-He compounds and both Si allotropes exhibit direct or quasi-direct band gaps of 0.84-1.34 eV, close to the optimal value (~1.3 eV) for solar cell applications. Analysis shows that Si2He with an electric-dipole-transition allowed band gap possesses higher absorption capacity than diamond cubic Si, which makes it to be a promising candidate material for thin-film solar cell.