2026-10-11T19:07:05Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33742584 2026-09-14T14:10:50Z category_1 category_915 category_15 category_16 category_873 category_46 category_64 portal_63 item_type_3 month_year_09_2026

Facet-Dependent Properties of Mercury Telluride for Infrared Optoelectronics Patrick J. Lohr (15446796) Raagya Arora (8067569) Dibyajyoti Ghosh (1664176) Sergei Tretiak (565803) Biophysics Physical Sciences not elsewhere classified Neuroscience Physiology Chemical Sciences not elsewhere classified Immunology Cancer termination dependence relevant nearly restores bulk highly tunable narrow ab initio </ 10 – 6 results identify hgte nonpolar stoichiometric hgte infrared optoelectronics hgte demonstrating strong facet infrared optoelectronics hgte interfaces uniquely favorable topological insulators thermodynamic stability terahertz photodetection surface orientation provide insight pronounced cation mercury telluride like bonding intrinsically stable gap semimetal fermi level electronically self electronic self dependent properties contact design combine first band alignment 26 j 100 ), 09 ev 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. 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^–2) 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. 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. 2026-09-14T00:00:00Z Dataset Dataset 10.1021/acs.jpclett.6c02185.s002 https://figshare.com/articles/dataset/Facet-Dependent_Properties_of_Mercury_Telluride_for_Infrared_Optoelectronics/33742584 CC BY-NC 4.0