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Applied Sciences
Volume 15
Issue 18
10.3390/app151810235
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Optoelectronic Properties of Hydrogen-Terminated Silicon Nanowires via Aliphatic C8 Moieties: Impact of C–C Bond Order from First Principles

by
Francesco Buonocore
1,*,
Barbara Ferrucci
2,*,
Sara Marchio
1,
Simone Giusepponi
1,
Sumesh Sadhujan
3,
Musa Abu-Hilu
3,
Muhammad Y. Bashouti
3 and
Massimo Celino
1
1
Energy Technologies and Renewable Sources Department, Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), Casaccia Research Centre, Via Anguillarese 301, 00123 Rome, Italy
2
Fusion and Technology for Nuclear Safety and Security Department, Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), Bologna Research Centre, Via dei Mille 21, 40121 Bologna, Italy
3
Department of Solar Energy and Environmental Physics, Swiss Institute for Dryland Environmental and Energy Research, J. Blaustein Institutes for Desert Research, Ben-Gurion University of the Negev, Midreshset Ben-Gurion, Building 26, Be’er Sheva 8499000, Israel
*
Authors to whom correspondence should be addressed.
Appl. Sci. 2025, 15(18), 10235; https://doi.org/10.3390/app151810235
Submission received: 24 July 2025 / Revised: 10 September 2025 / Accepted: 16 September 2025 / Published: 19 September 2025
(This article belongs to the Special Issue Nanostructured Materials: From Surface to Porous Solids, 2nd Edition)
Versions Notes

Abstract

In the present work we investigate by first principles calculations the structural, electronic, and optical properties of alkyl, 1-alkenyl and 1-alkynyl C8 moieties chemisorbed on hydrogen-terminated silicon nanowire oriented along the ⟨112⟩ direction. Our results disclose how the nature of the carbon–carbon bond contiguous to the Si surface influences the behavior of the system. While 1-alkynyl groups exhibit the strongest Si–C bonding, it is 1-alkenyl functionalization that induces the most significant enhancement in optical absorption within the visible range due to charge transfer. The charge transferred from the nanowire to the moiety confirms the electronic coupling of the two systems. We found that the highest occupied molecular orbital of the 1-alkenyl moiety lies only 0.3 eV below the valence band edge of the hydrogen-terminated silicon nanowire, enabling new low-energy optical transitions which are absent in both the unmodified silicon nanowire and the isolated molecule. These findings demonstrate a synergistic effect of functionalization. Our study provides valuable insights into the design of functionalized silicon nanostructures with tailored optical properties, with potential implications for applications in sensing, photonics, and energy conversion.
Keywords: silicon nanowires; Surface functionalization; optoelectronic properties; density functional theory silicon nanowires; Surface functionalization; optoelectronic properties; density functional theory

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MDPI and ACS Style

Buonocore, F.; Ferrucci, B.; Marchio, S.; Giusepponi, S.; Sadhujan, S.; Abu-Hilu, M.; Bashouti, M.Y.; Celino, M. Optoelectronic Properties of Hydrogen-Terminated Silicon Nanowires via Aliphatic C8 Moieties: Impact of C–C Bond Order from First Principles. Appl. Sci. 2025, 15, 10235. https://doi.org/10.3390/app151810235

AMA Style

Buonocore F, Ferrucci B, Marchio S, Giusepponi S, Sadhujan S, Abu-Hilu M, Bashouti MY, Celino M. Optoelectronic Properties of Hydrogen-Terminated Silicon Nanowires via Aliphatic C8 Moieties: Impact of C–C Bond Order from First Principles. Applied Sciences. 2025; 15(18):10235. https://doi.org/10.3390/app151810235

Chicago/Turabian Style

Buonocore, Francesco, Barbara Ferrucci, Sara Marchio, Simone Giusepponi, Sumesh Sadhujan, Musa Abu-Hilu, Muhammad Y. Bashouti, and Massimo Celino. 2025. "Optoelectronic Properties of Hydrogen-Terminated Silicon Nanowires via Aliphatic C8 Moieties: Impact of C–C Bond Order from First Principles" Applied Sciences 15, no. 18: 10235. https://doi.org/10.3390/app151810235

APA Style

Buonocore, F., Ferrucci, B., Marchio, S., Giusepponi, S., Sadhujan, S., Abu-Hilu, M., Bashouti, M. Y., & Celino, M. (2025). Optoelectronic Properties of Hydrogen-Terminated Silicon Nanowires via Aliphatic C8 Moieties: Impact of C–C Bond Order from First Principles. Applied Sciences, 15(18), 10235. https://doi.org/10.3390/app151810235

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