UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS

Guest
2026-06-11 23:58
 HOME     CONFERENCES     SEARCH            LOGIN     NEW USER     IMAGES   


Conference: Bucharest University Faculty of Physics 2026 Meeting


Section: Solid State Physics and Materials Science


Title:
From DFT to Tight-Binding: A Wannierization Pipeline for Large-Scale Phosphorene Biosensors


Authors:
Alaa ALLOSH(1,2), Amanda Teodora PREDA(1,2), Calin-Andrei PANTIS-SIMUT(1,2), Mihaela COSINSCHI(1,2,3), Nicolae FILIPOIU(1,2,3), George Alexandru NEMNES(1,2,4)


*
Affiliation:
1- Horia Hulubei National Institute for Physics and Nuclear Engineering, Magurele-Ilfov 077126, Romania;

2- Faculty of Physics, University of Bucharest, Magurele-Ilfov 077125, Romania;

3- National Institute for Materials Physics, Magurele-Ilfov 077125, Romania;

4- Research Institute of the University of Bucharest (ICUB), 90 Panduri Street, Bucharest 050663, Romania;


E-mail
alaa.allosh@nipne.ro


Keywords:
Phosphorene, density functional theory (DFT), tight-binding model, Wannierization, bioFET, biomolecule detection, biosensors


Abstract:
Two-dimensional materials have emerged as promising platforms for next-generation biosensing applications, owing to their large surface-to-volume ratio and tunable electronic properties. In this work, we present a three-step computational framework for phosphorene-based sensors, bridging first-principles calculations and large-scale device simulations. As a foundation [1], DFT calculations on transition-metal-functionalized phosphorene and MoS2 monolayers established distinct electronic signatures, carrier-density fingerprints and conductance patterns, for VOC biomarkers associated with respiratory diseases. Phosphorene was selected as platform for biomarker detection owing to its intermediate bandgap and superior charge transfer response. Building on this, a multichannel phosphorene bioFET framework [2] incorporating molecular dynamics simulations demonstrated that TM-atom displacements induced by molecular-specific vibrations correlate strongly with carrier-density variations, enabling selective differentiation of acetone and cyclohexanone from common exhaled-breath background gases, with detection limits reaching a few tens of parts per million. The central contribution of this work is the third step: a formally exact translation of the DFT electronic structure into an effective tight-binding (TB) Hamiltonian via Wannierization. Maximally localized Wannier functions [3, 4] are constructed to faithfully reproduce the DFT band structure within the transport-relevant energy window, preserving full quantum-mechanical accuracy while reducing computational cost by orders of magnitude. This DFT-to-TB bridge unlocks large-scale simulations of realistic device geometries entirely inaccessible to direct DFT, and is integrated into a phosphorene bioFET framework for NEGF transport calculations targeting biomolecule detection. Beyond this specific application, the pipeline is general and transferable to other two-dimensional materials and analyte classes, establishing a robust and scalable strategy for computational biosensor design.


References:

[1] Allosh, A., Pantis-Simut, C.-A., Filipoiu, N., et al. (2024). Tuning phosphorene and MoSâ‚‚ 2D materials for detecting volatile organic compounds associated with respiratory diseases. RSC Advances, 14, 1803.

[2] Pantis-Simut, C.-A., Cosinschi, M., Allosh, A., et al. (2025). Multiscale Modeling of Phosphorene-Based Sensing Devices for Volatile Organic Compounds. ACS Applied Nano Materials, 8, 16792.

[3] Maximally localized generalized Wannier functions for composite energy bands, N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)

[4] Maximally localized Wannier functions for entangled energy bands, I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2001)

Acknowledgement:
This work was supported by the Romanian Ministry of Research and Innovation under the project PN 23210204 and benefited from services and resources provided by EGI, with the dedicated support of CLOUDIFIN.