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metal-insulator-metal diodes","description":{"id":"72b38279-7280-5fc6-a620-55f4e4ba60c2","childMarkdownRemark":{"id":"5360e144-0592-5830-becb-7383202108d1","html":"E . Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, E. Laudadio and L. Pierantoni. “First-principle investigation of interface phenomena in hafniumbased metal-insulator-metal diodes”. Nanoscale Adv., 2023
"}},"body":{"id":"8fdf33f2-f7ad-5db5-8dd9-46060e39e260","childMarkdownRemark":{"id":"19f99d39-707f-5e77-ac62-ad2996b94938","html":"Authors: E . Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, E. Laudadio and L. Pierantoni.
\nTitle: First-principle investigation of interface phenomena in hafniumbased metal-insulator-metal diodes
\nAbstract: Metal–insulator–metal (MIM) diodes are very interesting in many different applications exploiting environment-friendly renewable energy solutions. Moreover, since the dimensions of such devices are at the nanoscale, the size and the characteristics of their constitutive elements can drastically influence their macroscale performance. As it could be difficult to describe in detail the physical phenomena occurring among materials in nanoscale systems, in this work first-principles calculations have been used to study the structural and electrical properties of three different hafnium oxide (HfO2)-MIM diodes. These devices have been simulated at the atomistic level by interposing 3 nm of HfO2 between drain and source electrodes made of gold and platinum, respectively. The monoclinic and orthorhombic polymorphs of HfO2 have been considered to model different types of MIM diodes, and the interface geometries have been optimized to compute the current–voltage characteristics, reflecting the tunneling mechanisms occurring in such devices. The calculation of the transmission pathways has also been carried out to investigate the effects of atomistic coordinates despite the use of the same material. The results demonstrate the role of the Miller indices of metals and the influence of the HfO2 polymorphs on the MIM properties. In this study, the importance of interface phenomena on the measurable properties of the proposed devices has been investigated in detail.
\nPublished in: Nanoscale Adv., 2023
\nDate/Place: \t2023
\nDOI: 10.1039/D2NA00739H
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"}},"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
"}},"email":null,"phone":null,"facebook":null,"twitter":null,"github":null},"publishDate":"May 21st, 2022","tags":null},"next":{"title":"Stability, phonon calculations, electronic structure, and optical properties of a VO2(M) nanostructure: A comprehensive density functional theory study","shortName":"Stability, phonon calculations, electronic structure, and optical properties of a VO2(M) nanostructure: A comprehensive density functional theory study","slug":"stability-phonon-calculations-electronic-structure-and-optical-properties-of","description":{"id":"dbc6a4e4-b5d7-5074-a446-6a51911a1661","childMarkdownRemark":{"id":"ac6ee30a-001f-557b-a448-fcea141bc983","html":"E . Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, E. Laudadio and L. Pierantoni. “Stability, phonon calculations, electronic structure, and optical properties of a VO2(M) nanostructure: A comprehensive density functional theory study”. Frontiers in Materials, Volume 10, 2023
"}},"body":{"id":"a02e87c4-44dc-53fa-9a8e-f8d72657f6a7","childMarkdownRemark":{"id":"38d91810-c8b5-5ab0-8c49-7f72c5459da1","html":"Authors: E . Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, E. Laudadio and L. Pierantoni.
\nTitle: Stability, phonon calculations, electronic structure, and optical properties of a VO2(M) nanostructure: A comprehensive density functional theory study
\nAbstract: HfO2 can assume different crystalline structures, such as monoclinic, orthorhombic, and cubic polymorphs, each one characterized by unical properties. The peculiarities of this material are also strongly related to the presence of doping elements in the unit cell. Thus, the present paper has the main purpose of studying and comparing twelve different systems characterized by diverse polymorphs and doping percentages. In particular, three different crystalline structures were considered: the monoclinic P21/c, the orthorhombic Pca21, and the cubic Fm3¯m phases of HfO2. Each one has been studied by using Y as a doping agent with three different contents: 0% Y:HfO2, 8% Y:HfO2, 12% Y:HfO2, and 16% Y:HfO2. For all the systems, density functional theory (DFT) methods based on PBE/GGA, and on the HSE hybrid functionals were used to optimize the geometry as well as to study their optical properties. Depending on the polymorphs, Y affects the formation energy in different ways and causes changes in the optical properties. When the percentage of Y did not exceed 12%, a stabilization of the cubic phase fraction and an increase of the dielectric constant was observed. Additionally, the calculated optical bandgap energies and the refractive index are examined to provide an overview of the systems and are compared with experimental data. The bandgaps obtained are in perfect agreement with the experimental values and show a slight increase as the doping percentage grows, while only minor differences are found between the three polymorphs in terms of both refractive index and optical band gap. The adopted first principles study generates a reasonable prediction of the physical-chemical properties of all the systems, thus identifying the effects of doping phenomena.
\nPublished in: Frontiers in Materials, Volume 10, 2023
\nDate/Place: \t2023
\nDOI: 10.3389/fmats.2023.1145822
"}},"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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