Anisotropic optical and electronic properties in layer-engineered <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">HfSe</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo>/</mml:mo><mml:msub><mml:mi mathvarian

The layer-engineering-dependent electronic and optical properties of two-dimensional 1T-$\mathrm{HfSe}{}_{2}$/1T-$\mathrm{SnSe}{}_{2}$ van der Waals (vdW) heterostructure are investigated by employing first-principle density functional theory. In the independent particle approximation framework, the twist-free heterobilayer exhibits indirect-band-gap features similar to constituent monolayers, however at particular rotational angles $\ensuremath{\theta}={16.10}^{\ensuremath{\circ}}$ and ${\phantom{\rule{4pt}{0ex}}43.90}^{\ensuremath{\circ}}$, the twisted heterobilayers demonstrate direct-band-gap features. The direct band gap in twisted unit cells arises from atomic registry and corrugation effects, beyond simple zone folding. Furthermore, the emergence of a direct band gap supports allowed optical transitions, consistent with optical selection rules, reinforcing the link between band-gap character and optical activity. Semiconducting states to metallic phase transitions emerge under the applications of electric fields. The heterobilayer shows strong optical response in the visible range, while twisting induces both red- and blueshift features, with additional infrared peaks emerging under fields of ${E}_{\mathrm{field}}=0.4\phantom{\rule{4pt}{0ex}}\text{V}/\text{\AA{}}$ and ${E}_{\mathrm{field}}=0.5\phantom{\rule{4pt}{0ex}}\text{V}/\text{\AA{}}$. Bethe--Salpeter equation calculations reveal previously unreported multiple bright excitons in the twist-free heterostructure. We find contribution of both interlayer and interband electronic transitions for the observed strongest excitonic peak. These findings highlight the tunable light--matter interactions in layered two-dimensional materials, opening avenues for engineering direction-dependent optical functionalities in next-generation optoelectronic devices.

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Publication Details

Journal
Physical review. B./Physical review. B
Published
2025-10-20
DOI
https://doi.org/10.1103/mwxz-5bks
Citations
2
Primary Topic
2D Materials and Applications
Type
article
Field-Weighted Citation Impact
1.04
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Anisotropic optical and electronic properties in layer-engineered <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">HfSe</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo>/</mml:mo><mml:msub><mml:mi mathvarian

Pritam Deb, Saransha Mohanty
2 citations
Physical review. B./Physical review. B
2D Materials and Applications
1.04
article

Anisotropic optical and electronic properties in layer-engineered <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">HfSe</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo>/</mml:mo><mml:msub><mml:mi mathvarian

Pritam Deb, Saransha Mohanty
article en
2 citations

Abstract

The layer-engineering-dependent electronic and optical properties of two-dimensional 1T-$\mathrm{HfSe}{}_{2}$/1T-$\mathrm{SnSe}{}_{2}$ van der Waals (vdW) heterostructure are investigated by employing first-principle density functional theory. In the independent particle approximation framework, the twist-free heterobilayer exhibits indirect-band-gap features similar to constituent monolayers, however at particular rotational angles $\ensuremath{\theta}={16.10}^{\ensuremath{\circ}}$ and ${\phantom{\rule{4pt}{0ex}}43.90}^{\ensuremath{\circ}}$, the twisted heterobilayers demonstrate direct-band-gap features. The direct band gap in twisted unit cells arises from atomic registry and corrugation effects, beyond simple zone folding. Furthermore, the emergence of a direct band gap supports allowed optical transitions, consistent with optical selection rules, reinforcing the link between band-gap character and optical activity. Semiconducting states to metallic phase transitions emerge under the applications of electric fields. The heterobilayer shows strong optical response in the visible range, while twisting induces both red- and blueshift features, with additional infrared peaks emerging under fields of ${E}_{\mathrm{field}}=0.4\phantom{\rule{4pt}{0ex}}\text{V}/\text{\AA{}}$ and ${E}_{\mathrm{field}}=0.5\phantom{\rule{4pt}{0ex}}\text{V}/\text{\AA{}}$. Bethe--Salpeter equation calculations reveal previously unreported multiple bright excitons in the twist-free heterostructure. We find contribution of both interlayer and interband electronic transitions for the observed strongest excitonic peak. These findings highlight the tunable light--matter interactions in layered two-dimensional materials, opening avenues for engineering direction-dependent optical functionalities in next-generation optoelectronic devices.

Physical review. B./Physical review. BVol. 112(15)
Tezpur University (IN)
Openalex Percentile: Top 21%
2D Materials and Applications
1.04
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Anisotropic optical and electronic properties in layer-engineered <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">HfSe</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo>/</mml:mo><mml:msub><mml:mi mathvarian — Pritam Deb, Saransha Mohanty · Physical review. B./Physical review. B (2025) | TGRS Research Map | TGRS