Table · dataset · 2026
Facet-Dependent Properties of Mercury Telluride for Infrared Optoelectronics
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HgTe is a highly tunable narrow-gap semimetal with applications to infrared optoelectronics, terahertz photodetection, and topological insulators, yet the connection between surface orientation, reconstruction, thermodynamic stability, and electronic self-passivation remains poorly understood.
Description
Here, we combine first-principles density functional theory calculations with <i>ab initio</i> thermodynamics to compare the low-index (100), (110), and (111) facets of zincblende HgTe across Hg-rich and Te-rich limits.
We find that the nonpolar stoichiometric HgTe(110) facet is uniquely favorable, exhibiting the lowest surface energy (∼0.26 J m<sup>–2</sup>) and a pronounced cation-in/anion-out reconstruction that nearly restores bulk-like bonding and removes dangling bond states at the Fermi level. Calculated work functions span 3.10–6.09 eV, demonstrating strong facet and termination dependence relevant to band alignment and contact design.
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Together, these results identify HgTe(110) as an intrinsically stable, electronically self-passivated facet and provide insight into HgTe interfaces in thin-film and quantum dot optoelectronic devices.
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Where it is published
- DOI doi.org/10.1021/acs.jpclett.6c02185.s002 ↗
DOI / persistent id · from figshare com
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from figshare com
Topics
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- Astronomy & Astrophysics · Cancer · Chemistry · Computer Science & AI · Earth & Environmental Science · Economics & Finance · Engineering · Humanities · Immunology · Life Sciences · Medicine & Health · Ocean & Atmospheric Science · Social Science
- Inferred from text
- Density functional theory 75%
Provenance · 1 source records, 19 field assertions
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| figshare | oai:figshare.com:article/33742584 | 9 d ago | JSON v1 |
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