Atomistic insight into the role of α-Methyl-benzyl-ammonium ligands on the confinement effect of CsPbBr3 quantum dots

Atomistic insight into the role of α-Methyl-benzyl-ammonium ligands on the confinement effect of CsPbBr3 quantum dots | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL This is a preprint and has not been peer reviewed. Data may be preliminary. 12 May 2026 V1 Latest version Share on Atomistic insight into the role of α-Methyl-benzyl-ammonium ligands on the confinement effect of CsPbBr3 quantum dots Author : Qihua Li 0000-0001-5452-510X [email protected] Authors Info & Affiliations https://doi.org/10.22541/authorea.15003219/v1 12 views 4 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract Ultrasmall CsPbBr 3 quantum dots (QDs) are promising candidates for realizing efficient and stable blue PeLEDs; however, obtaining high-quality QD films remains challenging. A series of α-Methyl-benzyl-ammonium (x-MBA +, x = H, F, Cl, Br, and I as the atoms at the para position of the phenyl ring) ligands are reported to be effective in obtaining highly monodispersed ultrasmall CsPbBr 3 QDs, thus exhibiting superior emission performance. However, the role of x-MBA + ligands in film growth from solution and their impact on the confinement effect in the final CsPbBr 3 QDs is not fully understood. Here we employ density functional theory calculations to investigate three possible effects of the x-MBA + ligands. Our findings indicate that the x-MBA + ligands can i. extract solvents to speed up supersaturation, leading to the production of small and homogeneous molecular nuclei centres; ii. anchor PbBr 2∙2DMSO intermediate phase to form monodispersed particles; iii. maintain the size of the QDs by lowering the surface energy upon the favourable adsorption of x-MBA + ligands. We highlight that substituting less electronegative halide atoms, i.e., Br and I for para-H in the MBA + ligands enhance the first two effects, decreasing the size of the QDs even further, smaller than the exciton Bohr diameter of CsPbBr 3 QDs. Supplementary Material File (si4susmat.docx) si4susmat Download 297.81 KB Information & Authors Information Version history V1 Version 1 12 May 2026 Keywords polymer solid state mechanochemical method flame retardant CsPbBr3 quantum dots density functional theory nucleation and growth polymer solid state mechanochemical method flame retardant Clean Energy Green Catalysis Environment Friendly Materials Waste Treatment and Management Authors Affiliations Qihua Li 0000-0001-5452-510X [email protected] View all articles by this author Metrics & Citations Metrics Article Usage 12 views 4 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Qihua Li. Atomistic insight into the role of α-Methyl-benzyl-ammonium ligands on the confinement effect of CsPbBr3 quantum dots. Authorea . 12 May 2026. DOI: https://doi.org/10.22541/authorea.15003219/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. 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