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via DFT + U calculation: electronic, magnetic and optical properties","description":{"id":"0aee93ab-61fe-5eb5-be1a-731fc3fa3d84","childMarkdownRemark":{"id":"57c41851-9f05-5135-a141-cd9308c65abc","html":"E. Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, L. Pierantoni and E. Laudadio. “Insights into first-principles characterization of the monoclinic VO2(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties”. Nanoscale Adv., 2022, 4, 3634-3646, 2022
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\nTitle: Insights into first-principles characterization of the monoclinic VO2(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties
\nAbstract: We have studied the structural, electronic, magnetic, and optical properties of the VO2(B) polymorph using first-principles calculations based on density functional theory (DFT). This polymorph was found to display four optimized structures namely VO2(B)PP, VO2(B)LP, VO2(B)PPD, and VO2(B)LPD using the generalized gradient approximation (GGA) PBE exchange-correlation functional by including/excluding van der Waals interaction. Our derivation provides a theoretical justification for adding an on-site Coulomb U value in the conventional DFT calculations to allow a direct comparison of the two methods. We predicted a zero bandgap of the VO2(B) structure based on GGA/PBE. However, by GGA/PBE + U, we found accurate bandgap values of 0.76, 0.66, and 0.70 eV for VO2(B)PP, VO2(B)LP, and VO2(B)PPD, respectively. The results obtained from DFT + U were accompanied by a structural transition from the metallic to semiconductor property. Here, we verified the non-magnetic characteristic of the monoclinic VO2(B) phase with some available experimental and theoretical data. However, the debate on the magnetic property of this polymorph remains unresolved. Imaginary and real parts of the dielectric function, as computed with the GGA/PBE functional and the GGA/PBE + U functional, were also reported. The first absorption peaks of all considered geometries in the imaginary part of the dielectric constants indicated that the VO2(B) structure could perfectly absorb infrared light. The computed static dielectric constants with positive values, as derived from the optical properties, confirmed the conductivity of this material. Among the four proposed geometries of VO2(B) in this study, the outcomes obtained by VO2(B)PPD reveal good results owing to the excellent consistency of its bandgap, magnetic and optical properties with other experimental and theoretical observations. The theoretical framework in our study will provide useful insight for future practical applications of the VO2(B) polymorph in electronics and optoelectronics.
\nPublished in: Nanoscale Adv., 2022, 4, 3634-3646
\nDate/Place: \t2022
\nDOI: https://doi.org/10.1039/D2NA00247G
"}},"author":{"contentful_id":"2pbZCoWXonfjKKT0oUxV1O","id":"e46023a5-830d-5bef-ace5-85a7155d47db","name":"Admin","title":"Admin","company":"Nano-EH","shortBio":{"id":"f54a09fc-3ed1-5644-adea-83b5fe2c8f8a","childMarkdownRemark":{"id":"83f8d273-3b5d-54bc-b2d5-4d3d91953f6b","html":"Admin
"}},"email":null,"phone":null,"facebook":null,"twitter":null,"github":null,"image":null},"publishDate":"May 21st, 2022","tags":null},"site":{"siteMetadata":{"title":"Nano-eh","description":"This is my description that will be used in the meta tags and important for search results","base_font":"nunito-sans","site_url":"https://www.nano-eh.eu/","footer":{"content":"Project Coordinator: Dr Mircea MODREANU, Tyndall National Institute (TNI), University College Cork | PROPRIETARY RIGHTS STATEMENT: THIS DOCUMENT CONTAINS INFORMATION, WHICH IS PROPRIETARY TO THE NANO-EH CONSORTIUM. NEITHER THIS DOCUMENT NOR THE INFORMATION CONTAINED HEREIN SHALL BE USED, DUPLICATED OR COMMUNICATED BY ANY MEANS TO ANY THIRD PARTY, IN WHOLE OR IN PARTS, EXCEPT WITH THE PRIOR WRITTEN CONSENT OF THE NANO-EH CONSORTIUM. THIS RESTRICTION LEGEND SHALL NOT BE ALTERED OR OBLITERATED FROM THIS DOCUMENT. DISCLAIMER: FUNDED BY THE EUROPEAN UNION. VIEWS AND OPINIONS EXPRESSED ARE HOWEVER THOSE OF THE AUTHOR(S) ONLY AND DO NOT NECESSARILY REFLECT THOSE OF THE EUROPEAN UNION OR EUROPEAN COMMISSION. NEITHER THE EUROPEAN UNION NOR THE GRANTING AUTHORITY CAN BE HELD RESPONSIBLE FOR THEM.","has_nav":true,"nav_links":[{"label":"Terms of Service","style":"link","url":"/terms-of-service"},{"label":"Privacy Policy","style":"link","url":"/privacy-policy"}],"sections":[{"content":"Nano EH","form_fields":null,"form_id":null,"hide_labels":null,"image":"images/logo.svg","image_alt":"Footer logo","image_url":"/","nav_links":null,"submit_label":null,"title":null,"type":"footer_text"},{"content":null,"form_fields":null,"form_id":null,"hide_labels":null,"image":null,"image_alt":null,"image_url":null,"nav_links":[{"label":"About Us","style":"link","url":"/about"},{"label":"Blog","style":"link","url":"/blog"},{"label":"Sign Up","style":"link","url":"/signup"},{"label":"Contact","style":"link","url":"/contact"}],"submit_label":null,"title":"Company","type":"footer_nav"},{"content":null,"form_fields":null,"form_id":null,"hide_labels":null,"image":null,"image_alt":null,"image_url":null,"nav_links":[{"label":"Twitter","style":"link","url":"https://twitter.com/"},{"label":"LinkedIn","style":"link","url":"https://www.linkedin.com/"},{"label":"GitHub","style":"link","url":"https://github.com/"}],"submit_label":null,"title":"Community","type":"footer_nav"},{"content":"Stay up to date with our latest developments.","form_fields":[{"default_value":"Enter email address","input_type":"email","is_required":true,"label":"Email","name":"email"}],"form_id":"contactForm","hide_labels":true,"image":null,"image_alt":null,"image_url":null,"nav_links":null,"submit_label":"Subscribe","title":"Subscribe","type":"footer_form"}]},"header":{"has_nav":true,"logo_img":"images/logo.svg","logo_img_alt":"Logo","nav_links":[{"label":"Home","style":"link","url":"/"},{"label":"Features","style":"link","url":"/features"},{"label":"Pricing","style":"link","url":"/pricing"},{"label":"News","style":"link","url":"/news"},{"label":"Sign Up","style":"primary","url":"/signup"}]},"palette":"blue"}}},"pageContext":{"slug":"insights-into-first-principles-characterization-of-the-monoclinic-vo2-b","prev":{"title":"Ultrathin tin sulfide field-effect transistors with subthreshold slope below 60 mV/decade","shortName":"Ultrathin tin sulfide field-effect transistors with subthreshold slope below 60 mV/decade","slug":"ultrathin-tin-sulfide-field-effect-transistors-with-subthreshold-slope-below","description":{"id":"364c2b4b-4e02-5afa-8270-7b5d33afb453","childMarkdownRemark":{"id":"31891c40-3f56-5abe-bba4-22760b163f5b","html":"M. Dragoman, A. Dinescu, A. Avram, D. Dragoman, S. Vulpe, M. Aldrigo, T. Braniste, V. Suman, E. Rusu, and I. Tiginyanu. “Ultrathin tin sulfide field-effect transistors with subthreshold slope below 60 mV/decade”. Nanotechnology 33 405207, 2022
"}},"body":{"id":"467cd955-7bc7-5ccf-b610-d72e74e22cea","childMarkdownRemark":{"id":"1521fd45-33eb-54a7-8c93-a2f19b7a061f","html":"Authors: M. Dragoman, A. Dinescu, A. Avram, D. Dragoman, S. Vulpe, M. Aldrigo, T. Braniste, V. Suman, E. Rusu, and I. Tiginyanu
\nTitle: Ultrathin tin sulfide field-effect transistors with subthreshold slope below 60 mV/decade
\nAbstract: In this paper, we present for the first time a field-effect-transistor (FET) having a 10 nm thick tin sulfide (SnS) channel fabricated at the wafer scale with high reproducibility. SnS-based FETs are in on-state for increasing positive back-gate voltages up to 6 V, whereas the off-state is attained for negative back-gate voltages not exceeding −6 V, the on/off ratio being in the range 102–103 depending on FET dimensions. The SnS FETs show a subthreshold slope (SS) below 60 mV/decade thanks to the in-plane ferroelectricity of SnS and attaining a minimum value SS = 21 mV/decade. Moreover, the low SS values can be explained by the existence of a negative value of the capacitance of the SnS thin film up to 10 GHz (for any DC bias voltage between 1 and 5 V), with the minimum value being −12.87 pF at 0.1 GHz.
\nPublished in: Nanotechnology 33 405207
\nDate/Place: \t2022
\nDOI: 10.1088/1361-6528/ac7cf8
"}},"author":{"name":"Admin","title":"Admin","company":"Nano-EH","shortBio":{"id":"f54a09fc-3ed1-5644-adea-83b5fe2c8f8a","childMarkdownRemark":{"id":"83f8d273-3b5d-54bc-b2d5-4d3d91953f6b","html":"Admin
"}},"email":null,"phone":null,"facebook":null,"twitter":null,"github":null},"publishDate":"May 21st, 2022","tags":null},"next":{"title":"PBEsol/HSE functional: a promising candidate for vanadium dioxide (B) characterization","shortName":"PBEsol/HSE functional: a promising candidate for vanadium dioxide (B) characterization","slug":"pbesol-hse-functional-a-promising-candidate-for-vanadium-dioxide-b","description":{"id":"b1ebfa0f-8c53-5bf7-a242-0be646401ebf","childMarkdownRemark":{"id":"81b53e5a-1a49-5953-8530-619c997e4dd5","html":"E. Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, L. Pierantoni and E. Laudadio. “PBEsol/HSE functional: a promising candidate for vanadium dioxide (B) characterization”. RSC Adv. 12, 31255-31263, 2022
"}},"body":{"id":"e87321a0-9237-5495-b2b4-ec0a2de3f991","childMarkdownRemark":{"id":"ff8cb5fd-2fa5-5882-a3d4-e07b0d8c90aa","html":"Authors: E. Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, L. Pierantoni and E. Laudadio
\nTitle: PBEsol/HSE functional: a promising candidate for vanadium dioxide (B) characterization
\nAbstract: A VO2(B) polymorph has been thoroughly investigated by means of density functional theory (DFT) calculations to evaluate the structure, Raman spectrum, cohesive energy, phonon band structure, an delectronic and optical properties. Among the computed Raman modes, eight of them have been assigned to the VO2(B) structure in full agreement with the corresponding experimental spectra. The minimized structure of the VO2(B) polymorph indicated the presence of negative frequencies in its phonon dispersion curves, confirming the dynamic instability of this material. Herein, the combination of generalized gradient approximation (GGA)/PBEsol with a hybrid HSE functional has been employed to perform ab initio calculations on VO2(B), since the conventional semi-local DFT calculations are believed to underestimate the band gap of materials. By considering the electronic structure calculations, for the first time, we found that the calibration of the PBEsol functional can efficiently model the metallic-like properties of VO2(B) with a band gap of 0.26 eV, while the corresponding electronic bandgap of VO2(B) based on the HSE functional possesses a larger band gap of 0.67 eV. The prediction of optical characteristics of VO2(B) indicated that the optical conductivity of VO2(B) lies in the infrared region of light. This work strongly suggests the combination of GGA/PBEsol with HSE hybrid functionals to carefully describe the physical properties of smart materials exploitable in electronics and optoelectronics applications. The nanostructure of VO2(B) looks promising for IR photodetectors and smart windows applications as a semiconductor material with excellent optical features. It is predicted that in the future VO2(B) will continue to expand the envelope of its capabilities because of its remarkable properties.
\nPublished in: RSC Adv. 12, 31255-31263, 2022
\nDate/Place: \t2022
\nDOI: https://doi.org/10.1039/D2RA04322J
"}},"author":{"name":"Admin","title":"Admin","company":"Nano-EH","shortBio":{"id":"f54a09fc-3ed1-5644-adea-83b5fe2c8f8a","childMarkdownRemark":{"id":"83f8d273-3b5d-54bc-b2d5-4d3d91953f6b","html":"Admin
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