Direct observation of strain-induced orbital valence band splitting in HfSe$_2$ by sodium intercalation

TL;DR

This study uses ARPES and DFT calculations to observe how sodium intercalation induces anisotropic strain in HfSe₂, leading to band splitting and a reduced band gap, advancing understanding of strain effects in 2D materials.

Contribution

It provides the first direct experimental observation of strain-induced orbital valence band splitting in HfSe₂ caused by sodium intercalation, supported by theoretical calculations.

Findings

Band splitting of p-orbital valence bands observed

Band gap reduced by up to 400 meV

Strain effects confirmed by DFT calculations

Abstract

By using angle-resolved photoemission spectroscopy (ARPES), the variation of the electronic structure of HfSe$_2$ has been studied as a function of sodium intercalation. We observe how this drives a band splitting of the p-orbital valence bands and a simultaneous reduction of the indirect band gap by values of up to 400 and 280 meV respectively. Our calculations indicate that such behaviour is driven by the band deformation potential, which is a result of our observed anisotropic strain induced by sodium intercalation. The applied uniaxial strain calculations based on density functional theory (DFT) agree strongly with the experimental ARPES data. These findings should assist in studying the physical relationship between doping and strain, as well as for large-scale two-dimensional straintronics.