{"id":81278,"date":"2024-11-20T11:43:44","date_gmt":"2024-11-20T10:43:44","guid":{"rendered":"https:\/\/wfa.uwr.edu.pl\/?p=81278"},"modified":"2024-11-20T11:43:49","modified_gmt":"2024-11-20T10:43:49","slug":"molecular-electronics","status":"publish","type":"post","link":"https:\/\/wfa.uwr.edu.pl\/en\/2024\/11\/20\/molecular-electronics\/","title":{"rendered":"Molecular electronics"},"content":{"rendered":"\n<div class=\"wp-block-ugb-container ugb-container blok_nowa_podstrona ugb-8dda971 ugb-container--v2 ugb-container--design-plain ugb-main-block\"><div class=\"ugb-inner-block\"><div class=\"ugb-block-content\"><div class=\"ugb-container__wrapper ugb-8dda971-wrapper\"><div class=\"ugb-container__side\"><div class=\"ugb-container__content-wrapper ugb-8dda971-content-wrapper\">\n<div class=\"wp-block-columns bs-news-page is-layout-flex wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column bs-kontakt-photo is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"975\" height=\"525\" src=\"https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2.png\" alt=\"Wykres \" class=\"wp-image-41115\" srcset=\"https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2.png 975w, https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-300x162.png 300w, https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-768x414.png 768w, https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-24x13.png 24w, https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-36x19.png 36w, https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-48x26.png 48w\" sizes=\"auto, (max-width: 975px) 100vw, 975px\" \/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column bs-contact-right-column is-layout-flow wp-block-column-is-layout-flow\">\n<div class=\"wp-block-bonasoft-modular-breadcrumbs-block\"><div class=\"bs_add_breadcrumb_trail\"><\/div><\/div>\n\n\n\n<hr class=\"wp-block-separator has-text-color has-black-color has-css-opacity has-black-background-color has-background is-style-wide bs-border-kontakt\"\/>\n\n\n<h1 style=\"font-style:normal;font-weight:700;\" class=\"bs-naglowek-podstrony wp-block-post-title\">Molecular electronics<\/h1>\n\n\n<p>In the recently published article titled <em>Combining Multiscale MD Simulations and Machine Learning Methods to Study Electronic Transport in Molecular Junctions at Finite Temperatures<\/em> (J. Phys. Chem. C 2021, 125, 36), Rafa\u0142 Topolnicki, Robert Kucharczyk, and Wojciech Kami\u0144ski present results of their studies on the application of neuron networks in modelling of the influence of temperature on transport properties of organic molecular junctions.<\/p>\n\n\n<div class=\"bs__links\">\r\n    <div class=\"bs__links__section\">\r\n        <ul class=\"bs__links__list\">\r\n                            <li class=\"bs__links__list__item\">\r\n                    <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpcc.1c03210\" class=\"bs__links__list__item__link\">\r\n                        \u201eCombining Multiscale MD Simulations and Machine Learning Methods to Study Electronic Transport in Molecular Junctions at Finite Temperatures\u201d  \r\n                        <div class=\"bs__links__list__item__link__before__icon\">\r\n                            <div class=\"bs__links__list__item__link__icon\">\r\n                                <svg width=\"40px\" height=\"40px\" viewBox=\"0 0 22 16\" version=\"1.1\">\r\n                                <g stroke=\"none\" strokeWidth=\"1\" fill=\"black\" fillRule=\"evenodd\">\r\n                                    <g>\r\n                                    <polygon points=\"13.4875 0 12 1.6215 18.7875 8 12 14.3795 13.4875 16 21.9995 8\" \/>\r\n                                    <\/g>\r\n                                <\/g>\r\n                                <\/svg>\r\n                            <\/div>\r\n                        <\/div>\r\n                    <\/a>\r\n                <li>\r\n                            <li class=\"bs__links__list__item\">\r\n                    <a href=\"https:\/\/wfa.uwr.edu.pl\/lista-pracownikow\/?omegaId=UWR8bd3baf0691f43da91ea0a4698ead768\" class=\"bs__links__list__item__link\">\r\n                        Rafa\u0142 Topolnicki \r\n                        <div class=\"bs__links__list__item__link__before__icon\">\r\n                            <div class=\"bs__links__list__item__link__icon\">\r\n                                <svg width=\"40px\" height=\"40px\" viewBox=\"0 0 22 16\" version=\"1.1\">\r\n                                <g stroke=\"none\" strokeWidth=\"1\" fill=\"black\" fillRule=\"evenodd\">\r\n                                    <g>\r\n                                    <polygon points=\"13.4875 0 12 1.6215 18.7875 8 12 14.3795 13.4875 16 21.9995 8\" \/>\r\n                                    <\/g>\r\n                                <\/g>\r\n                                <\/svg>\r\n                            <\/div>\r\n                        <\/div>\r\n                    <\/a>\r\n                <li>\r\n                            <li class=\"bs__links__list__item\">\r\n                    <a href=\"https:\/\/wfa.uwr.edu.pl\/lista-pracownikow\/?omegaId=UWR40ee7747e1e54d96b51daa4a473a1b9b\" class=\"bs__links__list__item__link\">\r\n                        Robert Kucharczyk \r\n                        <div class=\"bs__links__list__item__link__before__icon\">\r\n                            <div class=\"bs__links__list__item__link__icon\">\r\n                                <svg width=\"40px\" height=\"40px\" viewBox=\"0 0 22 16\" version=\"1.1\">\r\n                                <g stroke=\"none\" strokeWidth=\"1\" fill=\"black\" fillRule=\"evenodd\">\r\n                                    <g>\r\n                                    <polygon points=\"13.4875 0 12 1.6215 18.7875 8 12 14.3795 13.4875 16 21.9995 8\" \/>\r\n                                    <\/g>\r\n                                <\/g>\r\n                                <\/svg>\r\n                            <\/div>\r\n                        <\/div>\r\n                    <\/a>\r\n                <li>\r\n                            <li class=\"bs__links__list__item\">\r\n                    <a href=\"https:\/\/wfa.uwr.edu.pl\/lista-pracownikow\/?omegaId=UWR0107301afa6b4a0fa732a080957c9464\" class=\"bs__links__list__item__link\">\r\n                        Wojciech Kami\u0144ski \r\n                        <div class=\"bs__links__list__item__link__before__icon\">\r\n                            <div class=\"bs__links__list__item__link__icon\">\r\n                                <svg width=\"40px\" height=\"40px\" viewBox=\"0 0 22 16\" version=\"1.1\">\r\n                                <g stroke=\"none\" strokeWidth=\"1\" fill=\"black\" fillRule=\"evenodd\">\r\n                                    <g>\r\n                                    <polygon points=\"13.4875 0 12 1.6215 18.7875 8 12 14.3795 13.4875 16 21.9995 8\" \/>\r\n                                    <\/g>\r\n                                <\/g>\r\n                                <\/svg>\r\n                            <\/div>\r\n                        <\/div>\r\n                    <\/a>\r\n                <li>\r\n                    <\/ul>\r\n    <\/div>\r\n<\/div><\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-ugb-container ugb-container bs-news-page-under ugb-f8694ce ugb-container--v2 ugb-container--design-plain ugb-main-block\"><div class=\"ugb-inner-block\"><div class=\"ugb-block-content\"><div class=\"ugb-container__wrapper ugb-f8694ce-wrapper\"><div class=\"ugb-container__side\"><div class=\"ugb-container__content-wrapper ugb-f8694ce-content-wrapper\">\n<p>Molecular electronics is an attractive alternative to currently used traditional semiconductor electronics devices, enabling in particular further progress in their miniaturisation. Still, however, an array of phenomena related to electronic transport through organic semiconductor elements requires them to be better known from the theoretical side.<\/p>\n\n\n\n<p>Experimental studies on transport properties of molecular systems are most commonly done at room temperature, and during a single measurement the geometry of a junction evolves as a result of thermal fluctuations of a molecule, during which the structural and electronic parameters of a junction change in an uncontrollable way. Change of each of those parameters affects the conductivity. The result of a single experimental measurement is therefore averaged after many various conformations of an active molecular element. Theoretical studies are usually based on calculations of transmission spectra for a fixed junction geometry corresponding to the basic state of the system at absolute zero temperature. Thus, such methodology does not allow to take into account temperature-induced changes in the transport properties of the junction. The mentioned discrepancies between experimental and model conditions contribute to significant differences between the results of calculation and experiment.<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img decoding=\"async\" src=\"https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek1.png\" alt=\"Na ilustracji: Konfiguracja stanu podstawowego rozwa\u017canego z\u0142\u0105cza Au-N-BP-N-Au. Pokazana jest powi\u0119kszona cz\u0119\u015b\u0107 \u015brodkowa z\u0142\u0105cza, zawieraj\u0105ca cz\u0105steczk\u0119 organiczn\u0105 oraz ko\u0144c\u00f3wki elektrod, wskazuj\u0105ce obszar QM opisany w ramach DFT i obszar MM opisany przez empiryczne pole si\u0142owe. Podobn\u0105 konfiguracj\u0119 zastosowano dla z\u0142\u0105cza Au-S-BP-S-Au.\" class=\"wp-image-33388\"\/><figcaption class=\"wp-element-caption\"><em>In the figure: The ground-state configuration of the considered Au-N-BP-N-Au junction. Shown is the enlarged central part of the junction, containing the organic molecule and the electrode tips, indicating the QM region described by the DFT framework and the MM region described by the empirical force field. A similar configuration was used for the Au-S-BP-S-Au junction.<\/em><\/figcaption><\/figure>\n\n\n\n<p>The paper proposes a method of making the theoretical description realistic through development and implementation of new accounting solutions that pin down three complementary computing techniques. Using the QM\/MM molecular dynamics method, long-term simulations of the structural evolution of Au(111)-S-C6H4-C6H4-S-Au(111) and Au(111)-N-C6H4-C6H4-N-Au(111) junctions were carried out at temperatures from 25 K to 400 K, then using active machine learning methods, a method was proposed to select representative atomic configurations for which time-consuming electron transport calculations are performed (using the nonequilibrium Green&#8217;s function method, NEGF). The resulting data were used to teach a neural network to best predict the tunnel current based on the structural and electron characteristics of the junction. Next, tunnelling current predictions were made for molecular dynamics trajectories at different temperatures. In this way, the temperature dependence of the tunnelling current and the contribution to this dependence due to thermal changes in the conformation of the organic molecule were determined.<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img decoding=\"async\" src=\"https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2.png\" alt=\"Wykres\" class=\"wp-image-33394\"\/><figcaption class=\"wp-element-caption\"><em>In the figure: Temperature dependence of the average conductivity \u27e8G(T)\u27e9 obtained by the NN method for the Au-S-BP-S-Au junction (solid line). The dashed inia shows the corresponding result when temperature-induced Fermi level blurring is ignored in G calculations. The red asterisk indicates the conductivity for the ground-state junction configuration at 0 K, equal to G(T = 0) = 0.030 G0, while the dashed line is its equivalent calculated taking into account the thermal blurring of the Fermi-Dirac distribution of electrons at finite temperatures. Inset left: distribution of predicted G values along MD trajectories simulated at different temperatures. Inset right: side view of the entire structure modelled using the hybrid QM\/MM approach. <\/em><\/figcaption><\/figure>\n\n\n\n<p>Added by: Joanna Molenda-\u017bakowicz<\/p>\n\n\n\n<p>Dean&#8217;s representative for faculty promotion and media relations<\/p>\n\n\n\n<p><a href=\"http:\/\/wfa.uni.wroc.pl\/wp-content\/uploads\/2021\/10\/Topolnicki_obrazek2.png\"><\/a><\/p>\n<\/div><\/div><\/div><\/div><\/div><\/div>\n<\/div><\/div><\/div><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"<p>In the recently published article titled Combining Multiscale MD Simulations and Machine Learning Methods to Study Electronic Transport in Molecular Junctions at Finite Temperatures (J. Phys. Chem. C 2021, 125, 36), Rafa\u0142 Topolnicki, Robert Kucharczyk, and Wojciech Kami\u0144ski present results of their studies on the application of neuron networks in modelling of the influence of [&hellip;]<\/p>\n","protected":false},"author":7182,"featured_media":41115,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"inline_featured_image":false,"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"default","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","ast-disable-related-posts":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"set","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""}},"footnotes":""},"categories":[389],"tags":[392],"class_list":["post-81278","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-publikacje-en","tag-publikacje-en"],"featured_image_urls_v2":{"full":["https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2.png",975,525,false],"thumbnail":["https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-150x150.png",150,150,true],"medium":["https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-300x162.png",300,162,true],"medium_large":["https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-768x414.png",768,414,true],"large":["https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2.png",975,525,false],"1536x1536":["https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2.png",975,525,false],"2048x2048":["https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2.png",975,525,false],"menu-24x24":["https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-24x13.png",24,13,true],"menu-36x36":["https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-36x19.png",36,19,true],"menu-48x48":["https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2-48x26.png",48,26,true]},"post_excerpt_stackable_v2":"<p>Molecular electronics In the recently published article titled Combining Multiscale MD Simulations and Machine Learning Methods to Study Electronic Transport in Molecular Junctions at Finite Temperatures (J. Phys. Chem. C 2021, 125, 36), Rafa\u0142 Topolnicki, Robert Kucharczyk, and Wojciech Kami\u0144ski present results of their studies on the application of neuron networks in modelling of the influence of temperature on transport properties of organic molecular junctions. \u201eCombining Multiscale MD Simulations and Machine Learning Methods to Study Electronic Transport in Molecular Junctions at Finite Temperatures\u201d Rafa\u0142 Topolnicki Robert Kucharczyk Wojciech Kami\u0144ski Molecular electronics is an attractive alternative to currently used traditional semiconductor&hellip;<\/p>\n","category_list_v2":"<a href=\"https:\/\/wfa.uwr.edu.pl\/en\/category\/publikacje-en\/\" rel=\"category tag\">Publications<\/a>","author_info_v2":{"name":"kswistak","url":"https:\/\/wfa.uwr.edu.pl\/en\/author\/kswistak\/"},"comments_num_v2":"0 comments","acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.1.1 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Molecular electronics - Faculty of Physics and Astronomy<\/title>\n<meta name=\"description\" content=\"Wydzia\u0142 Fizyki i Astronomii\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/wfa.uwr.edu.pl\/en\/2024\/11\/20\/molecular-electronics\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Molecular electronics - Faculty of Physics and Astronomy\" \/>\n<meta property=\"og:description\" content=\"Wydzia\u0142 Fizyki i Astronomii\" \/>\n<meta property=\"og:url\" content=\"https:\/\/wfa.uwr.edu.pl\/en\/2024\/11\/20\/molecular-electronics\/\" \/>\n<meta property=\"og:site_name\" content=\"Faculty of Physics and Astronomy\" \/>\n<meta property=\"article:published_time\" content=\"2024-11-20T10:43:44+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2024-11-20T10:43:49+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2.png\" \/>\n\t<meta property=\"og:image:width\" content=\"975\" \/>\n\t<meta property=\"og:image:height\" content=\"525\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/png\" \/>\n<meta name=\"author\" content=\"kswistak\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"kswistak\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"5 minutes\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\/\/wfa.uwr.edu.pl\/en\/2024\/11\/20\/molecular-electronics\/#article\",\"isPartOf\":{\"@id\":\"https:\/\/wfa.uwr.edu.pl\/en\/2024\/11\/20\/molecular-electronics\/\"},\"author\":{\"name\":\"kswistak\",\"@id\":\"https:\/\/wfa.uwr.edu.pl\/#\/schema\/person\/91f8e8da73910a4299b12a2c020070c6\"},\"headline\":\"Molecular electronics\",\"datePublished\":\"2024-11-20T10:43:44+00:00\",\"dateModified\":\"2024-11-20T10:43:49+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\/\/wfa.uwr.edu.pl\/en\/2024\/11\/20\/molecular-electronics\/\"},\"wordCount\":592,\"image\":{\"@id\":\"https:\/\/wfa.uwr.edu.pl\/en\/2024\/11\/20\/molecular-electronics\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/wfa.uwr.edu.pl\/wp-content\/uploads\/sites\/216\/2022\/08\/Topolnicki_obrazek2.png\",\"keywords\":[\"Publikacje\"],\"articleSection\":[\"Publications\"],\"inLanguage\":\"en-US\"},{\"@type\":\"WebPage\",\"@id\":\"https:\/\/wfa.uwr.edu.pl\/en\/2024\/11\/20\/molecular-electronics\/\",\"url\":\"https:\/\/wfa.uwr.edu.pl\/en\/2024\/11\/20\/molecular-electronics\/\",\"name\":\"Molecular electronics - 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