{"id":5462,"date":"2026-09-23T02:26:44","date_gmt":"2026-09-22T19:26:44","guid":{"rendered":"https:\/\/kimia.fst.unair.ac.id\/quantum-carbon-leap-exploring-structural-modifications-and-breakthrough-applications-of-boron-doped-carbon-dots-through-computational-approaches\/"},"modified":"2026-09-23T02:34:23","modified_gmt":"2026-09-22T19:34:23","slug":"quantum-carbon-leap-exploring-structural-modifications-and-breakthrough-applications-of-boron-doped-carbon-dots-through-computational-approaches","status":"publish","type":"post","link":"https:\/\/kimia.fst.unair.ac.id\/en\/quantum-carbon-leap-exploring-structural-modifications-and-breakthrough-applications-of-boron-doped-carbon-dots-through-computational-approaches\/","title":{"rendered":"Quantum Carbon Leap: Exploring Structural Modifications and Breakthrough Applications of Boron-Doped Carbon Dots through Computational Approaches"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-post\" data-elementor-id=\"5462\" class=\"elementor elementor-5462 elementor-5450\" data-elementor-post-type=\"post\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-6836a56d elementor-section-height-min-height elementor-section-items-top elementor-section-boxed elementor-section-height-default\" data-id=\"6836a56d\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-wide\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-a27d23d\" data-id=\"a27d23d\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-2056d4d elementor-widget elementor-widget-text-editor\" data-id=\"2056d4d\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\tQuantum Carbon Leap: Exploring Structural Modifications and Breakthrough Applications of Boron-Doped Carbon Dots through Computational Approaches\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-7c9477c5 elementor-widget elementor-widget-post-info\" data-id=\"7c9477c5\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"post-info.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<ul class=\"elementor-inline-items elementor-icon-list-items elementor-post-info\">\n\t\t\t\t\t\t\t\t<li class=\"elementor-icon-list-item elementor-repeater-item-734f236 elementor-inline-item\" itemprop=\"author\">\n\t\t\t\t\t\t<a href=\"https:\/\/kimia.fst.unair.ac.id\/en\/author\/editorkimia\/\">\n\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t\t<svg aria-hidden=\"true\" class=\"e-font-icon-svg e-far-user-circle\" viewBox=\"0 0 496 512\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><path d=\"M248 104c-53 0-96 43-96 96s43 96 96 96 96-43 96-96-43-96-96-96zm0 144c-26.5 0-48-21.5-48-48s21.5-48 48-48 48 21.5 48 48-21.5 48-48 48zm0-240C111 8 0 119 0 256s111 248 248 248 248-111 248-248S385 8 248 8zm0 448c-49.7 0-95.1-18.3-130.1-48.4 14.9-23 40.4-38.6 69.6-39.5 20.8 6.4 40.6 9.6 60.5 9.6s39.7-3.1 60.5-9.6c29.2 1 54.7 16.5 69.6 39.5-35 30.1-80.4 48.4-130.1 48.4zm162.7-84.1c-24.4-31.4-62.1-51.9-105.1-51.9-10.2 0-26 9.6-57.6 9.6-31.5 0-47.4-9.6-57.6-9.6-42.9 0-80.6 20.5-105.1 51.9C61.9 339.2 48 299.2 48 256c0-110.3 89.7-200 200-200s200 89.7 200 200c0 43.2-13.9 83.2-37.3 115.9z\"><\/path><\/svg>\t\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text elementor-post-info__item elementor-post-info__item--type-author\">\n\t\t\t\t\t\t\t\t\t\teditorkimia\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t<\/li>\n\t\t\t\t<li class=\"elementor-icon-list-item elementor-repeater-item-5f053c5 elementor-inline-item\" itemprop=\"datePublished\">\n\t\t\t\t\t\t<a href=\"https:\/\/kimia.fst.unair.ac.id\/en\/2026\/09\/23\/\">\n\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t\t<svg aria-hidden=\"true\" class=\"e-font-icon-svg e-fas-calendar\" viewBox=\"0 0 448 512\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><path d=\"M12 192h424c6.6 0 12 5.4 12 12v260c0 26.5-21.5 48-48 48H48c-26.5 0-48-21.5-48-48V204c0-6.6 5.4-12 12-12zm436-44v-36c0-26.5-21.5-48-48-48h-48V12c0-6.6-5.4-12-12-12h-40c-6.6 0-12 5.4-12 12v52H160V12c0-6.6-5.4-12-12-12h-40c-6.6 0-12 5.4-12 12v52H48C21.5 64 0 85.5 0 112v36c0 6.6 5.4 12 12 12h424c6.6 0 12-5.4 12-12z\"><\/path><\/svg>\t\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text elementor-post-info__item elementor-post-info__item--type-date\">\n\t\t\t\t\t\t\t\t\t\t<time>September 23, 2026<\/time>\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t<\/li>\n\t\t\t\t<\/ul>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-68d4328a elementor-widget elementor-widget-image\" data-id=\"68d4328a\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<img fetchpriority=\"high\" decoding=\"async\" width=\"1024\" height=\"576\" src=\"https:\/\/kimia.fst.unair.ac.id\/wp-content\/uploads\/sites\/19\/2026\/09\/g1.jpg\" class=\"attachment-full size-full wp-image-5452\" alt=\"\" srcset=\"https:\/\/kimia.fst.unair.ac.id\/wp-content\/uploads\/sites\/19\/2026\/09\/g1.jpg 1024w, https:\/\/kimia.fst.unair.ac.id\/wp-content\/uploads\/sites\/19\/2026\/09\/g1-300x169.jpg 300w, https:\/\/kimia.fst.unair.ac.id\/wp-content\/uploads\/sites\/19\/2026\/09\/g1-768x432.jpg 768w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/>\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-bb8b3f2 elementor-widget elementor-widget-text-editor\" data-id=\"bb8b3f2\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Carbon dots (CDs) are valuable zero-dimensional (0D) carbon-based nanomaterials that have attracted widespread attention in biosensing, bioimaging, anti-counterfeiting, catalysis, and optoelectronic applications such as LEDs. Their main advantages include good biocompatibility, low toxicity, and high thermal and optical stability compared with metal-based quantum dots. Despite these advantages, pristine CDs have certain limitations, particularly their relatively low quantum yield (QY) and restricted fluorescence emission wavelengths. To overcome these challenges, foreign-atom engineering (heteroatom doping) is employed to effectively modify the electronic structure and surface chemical properties of CDs. Among the various dopant options, boron (B) is considered a particularly advantageous and strategic element because its atomic radius is nearly identical to that of carbon, minimizing significant structural distortion within the carbon lattice. As a p-type dopant with lower electronegativity than carbon, boron redistributes the positive charge density around the carbon framework and lowers the energy level of the lowest unoccupied molecular orbital (LUMO). These changes directly contribute to increased fluorescence intensity, improved quantum efficiency, enhanced photothermal stability, and a red shift in the emission spectrum. This review article comprehensively discusses synthesis methods, optical properties, synergistic doping effects, and computational modeling approaches for the rational design of boron-doped CDs (B-CDs).<\/p>\n\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-716effa8 elementor-widget elementor-widget-image\" data-id=\"716effa8\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t<figure class=\"wp-caption\">\n\t\t\t\t\t\t\t\t\t\t<img decoding=\"async\" width=\"520\" height=\"474\" src=\"https:\/\/kimia.fst.unair.ac.id\/wp-content\/uploads\/sites\/19\/2026\/09\/g2.png\" class=\"attachment-full size-full wp-image-5455\" alt=\"\" srcset=\"https:\/\/kimia.fst.unair.ac.id\/wp-content\/uploads\/sites\/19\/2026\/09\/g2.png 520w, https:\/\/kimia.fst.unair.ac.id\/wp-content\/uploads\/sites\/19\/2026\/09\/g2-300x273.png 300w\" sizes=\"(max-width: 520px) 100vw, 520px\" \/>\t\t\t\t\t\t\t\t\t\t\t<figcaption class=\"widget-image-caption wp-caption-text\">Scheme 1. Groups of CDs<\/figcaption>\n\t\t\t\t\t\t\t\t\t\t<\/figure>\n\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-2745ce17 elementor-widget elementor-widget-text-editor\" data-id=\"2745ce17\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<div class=\"qMYqUG_convSearchResultHighlightRoot\">\n<div class=\"\" data-turn-id-container=\"request-6a0437bd-f670-83ec-9d4f-62915c1cda9e-0\" data-is-intersecting=\"true\">\n<section class=\"text-token-text-primary w-full focus:outline-none has-data-writing-block:pointer-events-none [&amp;:has([data-writing-block])&gt;*]:pointer-events-auto R6Vx5W_threadScrollVars scroll-mb-[calc(var(--scroll-root-safe-area-inset-bottom,0px)+var(--thread-response-height))] scroll-mt-[calc(var(--header-height)+min(200px,max(70px,20svh)))]\" dir=\"auto\" data-turn-id=\"request-6a0437bd-f670-83ec-9d4f-62915c1cda9e-0\" data-turn-id-container=\"request-6a0437bd-f670-83ec-9d4f-62915c1cda9e-0\" data-testid=\"conversation-turn-12\" data-turn=\"assistant\">\n<div class=\"text-base my-auto mx-auto pb-8 [--thread-content-margin:var(--thread-content-margin-xs,calc(var(--spacing)*4))] @w-sm\/main:[--thread-content-margin:var(--thread-content-margin-sm,calc(var(--spacing)*6))] @w-lg\/main:[--thread-content-margin:var(--thread-content-margin-lg,calc(var(--spacing)*16))] px-(--thread-content-margin)\">\n<div class=\"[--thread-content-max-width:40rem] @w-lg\/main:[--thread-content-max-width:48rem] mx-auto max-w-(--thread-content-max-width) flex-1 group\/turn-messages focus-visible:outline-hidden relative flex w-full min-w-0 flex-col agent-turn\" data-conversation-screenshot-content=\"\">\n<div class=\"flex max-w-full flex-col gap-4 grow\">\n<div class=\"min-h-8 text-message relative flex w-full flex-col items-end gap-2 text-start break-words whitespace-normal outline-none keyboard-focused:focus-ring [.text-message+&amp;]:mt-1\" dir=\"auto\" tabindex=\"0\" data-message-author-role=\"assistant\" data-message-id=\"ce10aca3-438b-4d5b-9b14-40160f30f5c0\" data-message-model-slug=\"gpt-5-6\" data-turn-start-message=\"true\">\n<div class=\"flex w-full flex-col gap-1 empty:hidden\">\n<div class=\"fbskMG_root LR5Y_W_content markdown prose dark:prose-invert wrap-break-word w-full dark markdown-new-styling\">\n<h4 class=\"PDq2pG_selectionAnchorContainer\" dir=\"auto\" data-start=\"1797\" data-end=\"1814\"><span role=\"text\"><strong data-start=\"1802\" data-end=\"1814\">Contents<\/strong><\/span><\/h4>\n<p dir=\"auto\" data-start=\"1816\" data-end=\"2603\">Strategies for producing B-CDs include single-doping approaches and co-doping with other elements, such as nitrogen (N) or silver (Ag), through hydrothermal, solvothermal, and microwave-assisted methods. Co-doping strategies, such as N,B-CDs, have demonstrated synergistic effects that significantly improve emission QY values, reaching over 44%, and facilitate room-temperature phosphorescence (RTP) by narrowing the energy gap between singlet and triplet states. The presence of boron also effectively suppresses non-radiative recombination pathways and facilitates catalytic charge transfer. Beyond experimental approaches, high-precision synthesis using vacuum gradient heating has successfully produced solid CDs with bright green emission and a quantum efficiency of up to 90%.<\/p>\n<p dir=\"auto\" data-start=\"2605\" data-end=\"3465\">Another crucial aspect discussed is the role of computational studies, particularly Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT), in predicting and confirming the structure\u2013activity relationship mechanisms of B-CDs. Through hybrid functionals, such as B3LYP and CAM-B3LYP, computational calculations can visualize molecular orbitals (HOMO\/LUMO), charge density distributions (Mulliken\/Bader charge analysis), and the density of states (DOS). Integrating experimental characterization data, such as TEM, FTIR, and XPS, into multiscale computational modeling enables a deeper understanding of boron substitution positions, surface defect states, and solvent interactions. These insights facilitate the rational design of B-CD materials for applications in heavy metal ion sensing, such as Hg\u00b2\u207a detection, drug detection, and energy harvesting.<\/p>\n<h4 dir=\"auto\" data-start=\"3467\" data-end=\"3486\"><span role=\"text\"><strong data-start=\"3472\" data-end=\"3486\">Conclusion<\/strong><\/span><\/h4>\n<p dir=\"auto\" data-start=\"3488\" data-end=\"4402\">Modifying CDs through boron doping and heteroatom co-doping is a highly effective approach to improving the optical performance, quantum efficiency, and electrocatalytic activity of carbon-based nanomaterials. The synergistic effects between boron and accompanying heteroatoms successfully modify the band gap and create unique surface states, expanding their applications from the biomedical sector to high-performance light-emitting devices. Quantum computational methods, such as DFT and TD-DFT, have proven to be essential tools for comprehensively revealing the internal electronic mechanisms, exciton dynamics, and structural characteristics of B-CDs. To fully optimize the potential of B-CD materials in the future, integrative research combining computational-based design (<em data-start=\"4274\" data-end=\"4285\">in silico<\/em>), molecular dynamics simulations, machine learning algorithms, and high-precision laboratory synthesis is necessary.<\/p>\n<p dir=\"auto\" data-start=\"4404\" data-end=\"4599\"><strong data-start=\"4404\" data-end=\"4413\">Link:<\/strong> <a class=\"decorated-link\" href=\"https:\/\/pubs.acs.org\/acsodf\/article\/11\/24\/34809\/5166787\/Advances-in-Boron-Doped-Carbon-Dots-Computational\" rel=\"noopener\" data-start=\"4414\" data-end=\"4599\">https:\/\/pubs.acs.org\/acsodf\/article\/11\/24\/34809\/5166787\/Advances-in-Boron-Doped-Carbon-Dots-Computational<\/a><\/p>\n<p dir=\"auto\" data-start=\"4601\" data-end=\"4774\"><em data-start=\"4601\" data-end=\"4774\">This article is reposted from the Popular Scientific Articles section of Universitas Airlangga (UNAIR) and has been adapted for publication on the Kimia UNAIR website.<\/em><\/p>\n<p dir=\"auto\" data-start=\"4776\" data-end=\"5100\" data-is-last-node=\"\" data-is-only-node=\"\"><em data-start=\"4776\" data-end=\"4798\">Original source:<\/em> <a class=\"decorated-link\" href=\"https:\/\/unair.ac.id\/lompatan-karbon-kuantum-membedah-modifikasi-struktur-dan-terobosan-aplikasi-carbon-dots-berpengaya-boron-berbasis-komputasi\/\" target=\"_new\" rel=\"noopener\" data-start=\"4799\" data-end=\"5100\" data-is-last-node=\"\"><em data-start=\"4800\" data-end=\"4953\">\u201cQuantum Carbon Leap: Exploring Structural Modifications and Breakthrough Applications of Boron-Doped Carbon Dots through Computational Approaches\u201d<\/em><\/a><\/p>\n<\/div>\n<p><\/div>\n<p><\/div>\n<p><\/div>\n<p><\/div>\n<p><\/div>\n<p><\/section>\n<\/div>\n<p><\/div>\n<p><\/p>\n<div class=\"pointer-events-none -mt-px h-px translate-y-(--scroll-root-safe-area-inset-bottom)\" 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Their main advantages include good<\/p>\n","protected":false},"author":16,"featured_media":5452,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[33],"tags":[],"class_list":["post-5462","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-news-of"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.5 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Quantum Carbon Leap: Exploring Structural Modifications and Breakthrough Applications of Boron-Doped Carbon Dots through Computational Approaches - S1 Kimia Fakultas Sains dan Teknologi Universitas Airlangga<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/kimia.fst.unair.ac.id\/en\/quantum-carbon-leap-exploring-structural-modifications-and-breakthrough-applications-of-boron-doped-carbon-dots-through-computational-approaches\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Quantum Carbon Leap: Exploring Structural Modifications and Breakthrough Applications of Boron-Doped Carbon Dots through Computational Approaches - S1 Kimia Fakultas Sains dan Teknologi Universitas Airlangga\" \/>\n<meta property=\"og:description\" content=\"Carbon dots (CDs) are valuable zero-dimensional (0D) carbon-based nanomaterials that have attracted widespread attention in biosensing, bioimaging, anti-counterfeiting, catalysis, and optoelectronic applications such as LEDs. 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