{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,17]],"date-time":"2025-11-17T15:11:07Z","timestamp":1763392267932,"version":"3.45.0"},"reference-count":40,"publisher":null,"issue":"14","license":[{"start":{"date-parts":[[2022,7,10]],"date-time":"2022-07-10T00:00:00Z","timestamp":1657411200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["51973046"],"award-info":[{"award-number":["51973046"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Janus Sb and Bi monolayers as a new class of 2D topological insulator materials, which could be fulfilled by asymmetrical functionalizations with methyl or hydroxyl, are demonstrated by first-principles spin\u2013orbit coupling (SOC) electronic structure calculations to conflate nontrivial topology, Rashba splitting and valley-contrast circular dichroism. Cohesive energies and phonon frequency dispersion spectra indicate that all Janus Sb and Bi monolayers possess a structural stability in energetic statics but represent virtual acoustic phonon vibrations of the hydrogen atoms passivating on monolayer surfaces. Band structures of Janus Sb and Bi monolayers and their nanoribbons demonstrate they are nontrivial topological insulators. Rashba spin splitting at G point in Brillouin zone of Janus Bi monolayers arises from the strong SOC px and py orbitals of Bi bonding atoms together with the internal out-of-plane electric field caused by asymmetrical functionalization. Janus Sb and Bi monolayers render direct and indirect giant bandgaps, respectively, which are derived from the strong SOC px and py orbitals at band-valley Brillouin points K and K\u2032 where valley-selective circular dichroism of spin valley Hall insulators is also exhibited.<\/jats:p>","DOI":"10.3390\/ijms23147629","type":"journal-article","created":{"date-parts":[[2022,7,10]],"date-time":"2022-07-10T20:48:00Z","timestamp":1657486080000},"page":"7629","source":"Crossref","is-referenced-by-count":0,"title":["Rashba Splitting and Electronic Valley Characteristics of Janus Sb and Bi Topological Monolayers"],"prefix":"10.3390","volume":"23","author":[{"given":"Qi","family":"Gong","sequence":"first","affiliation":[{"name":"School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150040, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Guiling","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150040, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":null,"published-online":{"date-parts":[[2022,7,10]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"668","DOI":"10.1038\/nmat974","article-title":"Multifunctional nanorods for gene delivery","volume":"2","author":"Salem","year":"2003","journal-title":"Nat. Mater."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"759","DOI":"10.1038\/nmat1486","article-title":"Biphasic Janus particles with nanoscale anisotropy","volume":"4","author":"Roh","year":"2005","journal-title":"Nat. Mater."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"427","DOI":"10.1007\/s10404-009-0559-6","article-title":"A microfluidic cross-flowing emulsion generator for producing biphasic droplets and anisotropically shaped polymer particles","volume":"9","author":"Nisisako","year":"2010","journal-title":"Microfluid. Nanofluid."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"23741","DOI":"10.1039\/c2jm35072f","article-title":"High-performance magnetic antimicrobial Janus nanorods decorated with Ag nanoparticles","volume":"22","author":"Zhang","year":"2012","journal-title":"J. Mater. Chem."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"21218","DOI":"10.1021\/acsami.5b05224","article-title":"Hybrid hairy Janus particles decorated with metallic nanoparticles for catalytic applications","volume":"7","author":"Kirillova","year":"2015","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"1443","DOI":"10.1038\/ncomms2464","article-title":"Janus graphene from asymmetric two-dimensional chemistry","volume":"4","author":"Zhang","year":"2013","journal-title":"Nat. Commun."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"52215","DOI":"10.1039\/C4RA09724F","article-title":"Increased chemical reactivity achieved by asymmetrical \u2018Janus\u2019 functionalisation of graphene","volume":"4","author":"Bissett","year":"2014","journal-title":"RSC Adv."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"3416","DOI":"10.1039\/C5TC00013K","article-title":"Band gap modulation of Janus graphene nanosheets by interlayer hydrogen bonding and the external electric field: A computational study","volume":"3","author":"Li","year":"2015","journal-title":"J. Mater. Chem. C"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"16469","DOI":"10.1039\/C5CP01637A","article-title":"Symmetries of quantum transport with Rashba spin-orbit: Graphene spintronics","volume":"17","author":"Chico","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_10","doi-asserted-by":"crossref","unstructured":"Lv, M.H., Li, C.M., and Sun, W.F. (2022). Spin-orbit coupling and spin-polarized electronic structures of Janus vanadium-dichalcogenide monolayers: First-principles calculations. Nanomaterials, 12.","DOI":"10.3390\/nano12030382"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"6957","DOI":"10.1039\/c3cp55250k","article-title":"Silicene as a highly sensitive molecule sensor for NH3, NO and NO2","volume":"16","author":"Hu","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"23361","DOI":"10.1021\/jp505814v","article-title":"Large enhancement and tunable band gap in silicene by small organic molecule adsorption","volume":"118","author":"Kaloni","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"845","DOI":"10.1021\/jp5106554","article-title":"Adsorption of group IV elements on graphene, silicene, germanene, and stanene: Dumbbell formation","volume":"119","author":"Kecik","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"5393","DOI":"10.1039\/C4CP05331A","article-title":"Stacked functionalized silicene: A powerful system to adjust the electronic structure of silicene","volume":"17","author":"Denis","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1186\/s11671-015-1040-y","article-title":"Band gap characters and ferromagnetic\/antiferromagnetic coupling in group-IV monolayers tuned by chemical species and hydrogen adsorption configurations","volume":"10","author":"Yu","year":"2015","journal-title":"Nanoscale Res. Lett."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"11192","DOI":"10.1021\/acsnano.5b04722","article-title":"From silicene to half-silicane by hydrogenation","volume":"9","author":"Qiu","year":"2015","journal-title":"ACS Nano"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"3087","DOI":"10.1039\/C4TC02758B","article-title":"The tunable electronic structure and mechanical properties of halogenated silicene: A first-principles study","volume":"3","author":"Zhang","year":"2015","journal-title":"J. Mater. Chem. C"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"246803","DOI":"10.1103\/PhysRevLett.112.246803","article-title":"Stable single-layer honeycomblike structure of silica","volume":"112","author":"Cahangirov","year":"2014","journal-title":"Phys. Rev. Lett."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"154706","DOI":"10.1063\/1.4933369","article-title":"Opening the way to molecular cycloaddition of large molecules on supported silicene","volume":"143","author":"Stephan","year":"2015","journal-title":"J. Chem. Phys."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"19668","DOI":"10.1021\/ja2091068","article-title":"Controlled chlorine plasma reaction for noninvasive graphene doping","volume":"133","author":"Wu","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"23599","DOI":"10.1021\/acs.jpcc.5b07961","article-title":"Topological insulating phases in two-dimensional bismuth containing single layers preserved by hydrogenation","volume":"119","author":"Freitas","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"195430","DOI":"10.1103\/PhysRevB.84.195430","article-title":"Low-energy effective Hamiltonian involving spin-orbit coupling in silicene and two-dimensional germanium and tin","volume":"84","author":"Liu","year":"2011","journal-title":"Phys. Rev. B"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"076802","DOI":"10.1103\/PhysRevLett.107.076802","article-title":"Quantum spin Hall effect in silicene and two-dimensional germanium","volume":"107","author":"Liu","year":"2011","journal-title":"Phys. Rev. Lett."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"1471","DOI":"10.1038\/ncomms2451","article-title":"Organic topological insulators in organometallic lattices","volume":"4","author":"Wang","year":"2013","journal-title":"Nat. Commun."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"136804","DOI":"10.1103\/PhysRevLett.111.136804","article-title":"Large-gap quantum spin Hall insulators in tin films","volume":"111","author":"Xu","year":"2013","journal-title":"Phys. Rev. Lett."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"016801","DOI":"10.1103\/PhysRevLett.109.016801","article-title":"Spatial and energy distribution of topological edge states in single Bi(111) bilayer","volume":"109","author":"Yang","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"709","DOI":"10.1038\/nphys2762","article-title":"A large-energy-gap oxide topological insulator based on the superconductor BaBiO3","volume":"9","author":"Yan","year":"2013","journal-title":"Nat. Phys."},{"key":"ref_28","doi-asserted-by":"crossref","unstructured":"Gong, Q., and Zhang, G. (2022). Spin-orbit coupling electronic structures of organic-group functionalized Sb and Bi topological monolayers. Nanomaterials, 12.","DOI":"10.3390\/nano12122041"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"085433","DOI":"10.1103\/PhysRevB.81.085433","article-title":"Theoretical analysis of the chemical bonding and electronic structure of graphene interacting with group IA and group VIIA elements","volume":"81","author":"Klintenberg","year":"2010","journal-title":"Phys. Rev. B"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1103\/RevModPhys.73.515","article-title":"Phonons and related crystal properties from density-functional perturbation theory","volume":"73","author":"Baroni","year":"2001","journal-title":"Rev. Mod. Phys."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"1083","DOI":"10.1021\/nl504037u","article-title":"Robust two-dimensional topological insulators in methyl functionalized bismuth, antimony, and lead bilayer films","volume":"15","author":"Ma","year":"2015","journal-title":"Nano Lett."},{"key":"ref_32","first-page":"567","article-title":"First principles methods using CASTEP","volume":"220","author":"Clark","year":"2005","journal-title":"Z. Krist."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"235116","DOI":"10.1103\/PhysRevB.73.235116","article-title":"More accurate generalized gradient approximation for solids","volume":"73","author":"Wu","year":"2006","journal-title":"Phys. Rev. B"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"115131","DOI":"10.1103\/PhysRevB.75.115131","article-title":"Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional","volume":"75","author":"Tran","year":"2007","journal-title":"Phys. Rev. B"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"4174","DOI":"10.1103\/PhysRevB.47.4174","article-title":"Optimized and transferable nonlocal separable ab initio pseudopotentials","volume":"47","author":"Lin","year":"1993","journal-title":"Phys. Rev. B"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"16300","DOI":"10.1103\/PhysRevB.49.16300","article-title":"Ground-state properties of CoSi2 determined by a total-energy pseudopotential method","volume":"49","author":"Milman","year":"1994","journal-title":"Phys. Rev. B"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"1045","DOI":"10.1103\/RevModPhys.64.1045","article-title":"Iterative minimization techniques for ab initio total energy calculations: Molecular dynamics and conjugate gradients","volume":"64","author":"Payne","year":"1992","journal-title":"Rev. Mod. Phys."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"1748","DOI":"10.1103\/PhysRevB.16.1748","article-title":"Special points for Brillouin-zone integrations\u2014A reply","volume":"16","author":"Monkhorst","year":"1977","journal-title":"Phys. Rev. B"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"164109","DOI":"10.1063\/1.4947024","article-title":"A universal preconditioner for simulating condensed phase materials","volume":"144","author":"Packwood","year":"2016","journal-title":"J. Chem. Phys."}],"container-title":["International Journal of Molecular Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1422-0067\/23\/14\/7629\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,8,1]],"date-time":"2024-08-01T16:18:33Z","timestamp":1722529113000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1422-0067\/23\/14\/7629"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,7,10]]},"references-count":40,"journal-issue":{"issue":"14","published-online":{"date-parts":[[2022,7]]}},"alternative-id":["ijms23147629"],"URL":"https:\/\/doi.org\/10.3390\/ijms23147629","relation":{},"ISSN":["1422-0067"],"issn-type":[{"type":"electronic","value":"1422-0067"}],"subject":[],"published":{"date-parts":[[2022,7,10]]}}}