resumo
Peptide nanotubes (PNT) of diphenylalanine (FF) have attracted considerable attention from researchers in the last decades. The chirality of FF monomers determines the kinetics of PNTs' self-assembly and their morphology. The helical symmetry of PNTs causes significant intrinsic polarization and endows them with a unique combination of mechanical, electronic, and optical properties, as well as a strong piezoelectric effect useful for various applications. In this work, we used a combination of computer modeling and quantum chemical calculations to study the photoelectronic properties of FF PNTs of different chiralities. Using semiempirical methods implemented in the HyperChem and MOPAC packages, we calculated HOMO and LUMO energy levels and a band gap and their variations under the action of external and internal electric fields. We demonstrated that the photoelectronic properties of l- and d-FF PNTs are slightly different and may be related to the intrinsic electric field arising due to the internal polarization. The band gap of FF PNTs is within the ultraviolet range (400-250 nm) and can be tuned by an external electric field. These results open a way to create FF PNT-based solar-blind ultraviolet photodetectors and other electro-optic and electronic devices.
palavras-chave
PEPTIDE NANOTUBES; PHYSICAL-PROPERTIES; MOLECULES
categoria
Science & Technology - Other Topics
autores
Bystrov, V; Paramonova, E; Zelenovskii, P; Kopyl, S; Shen, H; Lin, T; Fridkin, V
nossos autores
Pavel Zelenovskii
Investigador
Svitlana Kopyl
Investigador
Vladimir Bystrov
Bolseiro de pós-DoutoramentoGrupos
G2 - Materiais Fotónicos, Eletrónicos e Magnéticos
G3 - Materiais Eletroquímicos, Interfaces e Revestimentos
Projectos
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
agradecimentos
The authors are grateful to the Russian Foundation for Basic Research, RFBR (grants 19-01-00519_A and 20-51-53014_GFEN_A). This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020, and LA/P/0006/2020, supported through the FCT/MEC (PIDDAC). Part of this work was supported by national funds (OE), through FCT-Fundacao para a Ciencia e a Tecnologia, I.P., in the scope of the framework contract foreseen in the numbers 4, 5, and 6 of article 23, of the Decree-Law 57/2016, of 29 August, changed by Law 57/2017, of 19 July. The computational parts of the study were com-pleted within the framework of the noncommercial agreement on scientific and technical cooperation between the Institute of Mathematical Problems of Biology (IMPB)-branch of KIAM RAS, Russia and the Department of Physics of the University of Aveiro, Portugal. The authors are grateful for the opportunity to perform calculations using the computer cluster of IMPB RAS and the K-60 hybrid supercomputer installed at the KIAM RAS Shared Use Center.