2026-10-14T15:39:18Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33965916 2026-09-22T15:08:51Z category_1 category_915 category_7 category_272 category_873 category_128 portal_63 item_type_3 month_year_09_2026

First-Principles Insights into Surface and Ligand Effects in Stoichiometric HgTe Quantum Dots Raagya Arora (8067569) Patrick J. Lohr (15446796) Dibyajyoti Ghosh (1664176) Jennifer Hollingsworth (4584214) Sergei Tretiak (565803) Biophysics Physical Sciences not elsewhere classified Medicine Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified Hematology confined semimetallic hgte 86 – 1 85 nm reveal edge states driven delocalized frontier states infrared quantum dots driven electronic structure controlled electronic structure restoring surface coordination electronic structure gap states tuning frontier technological promise state energetics small self principles insights principles calculations ligand effects length heterogeneity intermediate sizes findings establish atomistic framework associated near HgTe quantum dots are promising colloidal infrared semiconductors for photodetection, imaging, and optoelectronics because their electronic structure can be tuned from the short-wave to mid-infrared. Despite this technological promise, how the electronic structure of ultrasmall HgTe quantum dots emerges from confined semimetallic HgTe and how surface coordination governs frontier-state localization remain unresolved. Here, first-principles calculations on stoichiometric HgTe nanoclusters spanning ∼0.86–1.85 nm reveal a transition from confinement-dominated to surface-controlled electronic structure. Small self-passivated clusters exhibit clean HOMO–LUMO gaps and delocalized frontier states, whereas larger nanoclusters develop localized surface-associated near-edge states driven by coordination and bond-length heterogeneity. At intermediate sizes, the HOMO and LUMO become spatially separated without forming deep-gap states. Neutral ligands suppress localized states by restoring surface coordination while tuning frontier-state energetics through ligand–surface hybridization. These findings establish an atomistic framework for controlling surface-driven electronic structure in infrared quantum dots. 2026-09-22T00:00:00Z Dataset Dataset 10.1021/acs.nanolett.6c02979.s001 https://figshare.com/articles/dataset/First-Principles_Insights_into_Surface_and_Ligand_Effects_in_Stoichiometric_HgTe_Quantum_Dots/33965916 CC BY-NC 4.0