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Facet-Dependent Properties of Mercury Telluride for Infrared Optoelectronics
Patrick J Lohr1,2, Raagya Arora3, Dibyajyoti Ghosh4,5
1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico87545, United States.
Abstract:
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 ab initio 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.
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