{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,19]],"date-time":"2026-09-19T04:28:33Z","timestamp":1789792113861,"version":"4.0.1"},"reference-count":79,"publisher":"AIP Publishing","issue":"13","license":[{"start":{"date-parts":[[2022,10,1]],"date-time":"2022-10-01T00:00:00Z","timestamp":1664582400000},"content-version":"am","delay-in-days":365,"URL":"https:\/\/publishing.aip.org\/authors\/rights-and-permissions"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["OAC\u2013NSF\u20131931366"],"award-info":[{"award-number":["OAC\u2013NSF\u20131931366"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2021,10,7]]},"abstract":"<jats:p>The dynamics of electron\u2013hole recombination in pristine and defect-containing monolayer black phosphorus (ML-BP) has been studied computationally by several groups relying on the one-particle description of electronic excited states. Our recent developments enabled a more sophisticated and accurate treatment of excited states dynamics in systems with pronounced excitonic effects, including 2D materials such as ML-BP. In this work, I present a comprehensive characterization of optoelectronic properties and nonadiabatic dynamics of the ground state recovery in pristine and divacancy-containing ML-BP, relying on the linear-response time-dependent density functional theory description of excited states combined with several trajectory surface hopping methodologies and decoherence correction schemes. This work presents a revision and new implementation of the decoherence-induced surface hopping methodology. Several popular algorithms for nonadiabatic dynamics algorithms are assessed. The kinetics of nonradiative relaxation of lower-lying excited states in ML-BP systems is revised considering the new methodological developments. A general mechanism that explains the sensitivity of the nonradiative dynamics to the presence of divacancy defect in ML-BP is proposed. According to this mechanism, the excited states\u2019 relaxation may be inhibited by the presence of energetically close higher-energy states if electronic decoherence is present in the system.<\/jats:p>","DOI":"10.1063\/5.0065606","type":"journal-article","created":{"date-parts":[[2021,10,1]],"date-time":"2021-10-01T12:07:58Z","timestamp":1633090078000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":35,"title":["Excited state dynamics in monolayer black phosphorus revisited: Accounting for many-body effects"],"prefix":"10.1063","volume":"155","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7815-3731","authenticated-orcid":false,"given":"Alexey V.","family":"Akimov","sequence":"first","affiliation":[{"name":"Department of Chemistry, University at Buffalo, The State University of New York , Buffalo, New York 14260-3000, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2021,10,1]]},"reference":[{"key":"2023080703512375000_c1","doi-asserted-by":"publisher","first-page":"16061","DOI":"10.1038\/natrevmats.2016.61","volume":"1","year":"2016","journal-title":"Nat. Rev. Mater."},{"key":"2023080703512375000_c2","doi-asserted-by":"publisher","first-page":"3347","DOI":"10.1021\/nl5008085","volume":"14","year":"2014","journal-title":"Nano Lett."},{"key":"2023080703512375000_c3","doi-asserted-by":"publisher","first-page":"2004207","DOI":"10.1002\/adma.202004207","volume":"33","year":"2021","journal-title":"Adv. Mater."},{"key":"2023080703512375000_c4","doi-asserted-by":"publisher","first-page":"1675","DOI":"10.1021\/acs.nanolett.5b04593","volume":"16","year":"2016","journal-title":"Nano Lett."},{"key":"2023080703512375000_c5","doi-asserted-by":"publisher","first-page":"8869","DOI":"10.1021\/acsnano.5b02599","volume":"9","year":"2015","journal-title":"ACS Nano"},{"key":"2023080703512375000_c6","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1016\/j.mseb.2017.03.011","volume":"221","year":"2017","journal-title":"Mater. Sci. Eng., B"},{"key":"2023080703512375000_c7","doi-asserted-by":"publisher","first-page":"4475","DOI":"10.1038\/ncomms5475","volume":"5","year":"2014","journal-title":"Nat. Commun."},{"key":"2023080703512375000_c8","doi-asserted-by":"publisher","first-page":"7768","DOI":"10.1021\/acs.nanolett.6b03951","volume":"16","year":"2016","journal-title":"Nano Lett."},{"key":"2023080703512375000_c9","doi-asserted-by":"publisher","first-page":"6436","DOI":"10.1021\/acsnano.5b02104","volume":"9","year":"2015","journal-title":"ACS Nano"},{"key":"2023080703512375000_c10","doi-asserted-by":"publisher","first-page":"4033","DOI":"10.1021\/nn501226z","volume":"8","year":"2014","journal-title":"ACS Nano"},{"key":"2023080703512375000_c11","doi-asserted-by":"publisher","first-page":"1447","DOI":"10.1002\/adom.201500336","volume":"3","year":"2015","journal-title":"Adv. Opt. Mater."},{"key":"2023080703512375000_c12","doi-asserted-by":"publisher","first-page":"6923","DOI":"10.1021\/acsnano.6b02770","volume":"10","year":"2016","journal-title":"ACS Nano"},{"key":"2023080703512375000_c13","doi-asserted-by":"publisher","first-page":"10307","DOI":"10.1364\/ao.55.010307","volume":"55","year":"2016","journal-title":"Appl. Opt."},{"key":"2023080703512375000_c14","doi-asserted-by":"publisher","first-page":"3675","DOI":"10.1021\/acs.nanolett.7b00897","volume":"17","year":"2017","journal-title":"Nano Lett."},{"key":"2023080703512375000_c15","doi-asserted-by":"publisher","first-page":"081103","DOI":"10.1063\/1.4929403","volume":"107","year":"2015","journal-title":"Appl. Phys. Lett."},{"key":"2023080703512375000_c16","doi-asserted-by":"publisher","first-page":"11307","DOI":"10.1039\/c8nr02540a","volume":"10","year":"2018","journal-title":"Nanoscale"},{"key":"2023080703512375000_c17","doi-asserted-by":"publisher","first-page":"653","DOI":"10.1021\/acs.jpclett.6b00001","volume":"7","year":"2016","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c18","doi-asserted-by":"publisher","first-page":"1830","DOI":"10.1021\/acs.jpclett.6b00757","volume":"7","year":"2016","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c19","doi-asserted-by":"publisher","first-page":"478","DOI":"10.1021\/acs.jpclett.9b03465","volume":"11","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c20","doi-asserted-by":"publisher","first-page":"6151","DOI":"10.1021\/acs.jpclett.9b02620","volume":"10","year":"2019","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c21","doi-asserted-by":"publisher","first-page":"1083","DOI":"10.1021\/acs.jpclett.9b00042","volume":"10","year":"2019","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c22","doi-asserted-by":"publisher","first-page":"4662","DOI":"10.1021\/acs.jpclett.0c01300","volume":"11","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c23","doi-asserted-by":"publisher","first-page":"3960","DOI":"10.1021\/acs.jpclett.1c00747","volume":"12","year":"2021","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c24","doi-asserted-by":"publisher","first-page":"100096","DOI":"10.1016\/j.mtadv.2020.100096","volume":"7","year":"2020","journal-title":"Mater. Today Adv."},{"key":"2023080703512375000_c25","doi-asserted-by":"publisher","first-page":"2444","DOI":"10.1021\/acs.jpclett.0c03799","volume":"12","year":"2021","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c26","doi-asserted-by":"publisher","first-page":"517","DOI":"10.1038\/nnano.2015.71","volume":"10","year":"2015","journal-title":"Nat. Nanotechnol."},{"key":"2023080703512375000_c27","doi-asserted-by":"publisher","first-page":"011018","DOI":"10.1103\/physrevx.9.011018","volume":"9","year":"2019","journal-title":"Phys. Rev. X"},{"key":"2023080703512375000_c28","doi-asserted-by":"publisher","first-page":"678","DOI":"10.1021\/acs.jctc.0c01009","volume":"17","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"2023080703512375000_c29","doi-asserted-by":"publisher","first-page":"22A545","DOI":"10.1063\/1.4757100","volume":"137","year":"2012","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c30","year":"2020"},{"key":"2023080703512375000_c31","doi-asserted-by":"publisher","first-page":"653","DOI":"10.1107\/S0021889808012016","volume":"41","year":"2008","journal-title":"J. Appl. Crystallogr."},{"key":"2023080703512375000_c32","volume-title":"CP2K Version 8.2","year":"2020"},{"key":"2023080703512375000_c33","doi-asserted-by":"publisher","first-page":"194103","DOI":"10.1063\/5.0007045","volume":"152","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c34","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1002\/wcms.1159","volume":"4","year":"2014","journal-title":"WIREs Comput. Mol. Sci."},{"key":"2023080703512375000_c35","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/physrevlett.77.3865","volume":"77","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"2023080703512375000_c36","doi-asserted-by":"publisher","first-page":"1396","DOI":"10.1103\/physrevlett.78.1396","volume":"78","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"2023080703512375000_c37","doi-asserted-by":"publisher","first-page":"27770","DOI":"10.1039\/c7ra00682a","volume":"7","year":"2017","journal-title":"RSC Adv."},{"key":"2023080703512375000_c38","doi-asserted-by":"publisher","first-page":"094014","DOI":"10.1088\/0031-8949\/90\/9\/094014","volume":"90","year":"2015","journal-title":"Phys. Scr."},{"key":"2023080703512375000_c39","doi-asserted-by":"publisher","first-page":"10585","DOI":"10.1021\/acs.est.7b01670","volume":"51","year":"2017","journal-title":"Environ. Sci. Technol."},{"key":"2023080703512375000_c40","doi-asserted-by":"publisher","first-page":"1705","DOI":"10.1021\/acs.jctc.8b01211","volume":"15","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"2023080703512375000_c41","doi-asserted-by":"publisher","first-page":"114105","DOI":"10.1063\/1.2770708","volume":"127","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c42","doi-asserted-by":"publisher","first-page":"1703","DOI":"10.1103\/physrevb.54.1703","volume":"54","year":"1996","journal-title":"Phys. Rev. B"},{"key":"2023080703512375000_c43","doi-asserted-by":"publisher","first-page":"3641","DOI":"10.1103\/physrevb.58.3641","volume":"58","year":"1998","journal-title":"Phys. Rev. B"},{"key":"2023080703512375000_c44","doi-asserted-by":"publisher","first-page":"e1493","DOI":"10.1002\/wcms.1493","volume":"11","year":"2021","journal-title":"WIREs Comput. Mol. Sci."},{"key":"2023080703512375000_c45","doi-asserted-by":"publisher","first-page":"1989","DOI":"10.1021\/acs.jctc.7b00118","volume":"13","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"2023080703512375000_c46","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","year":"2010","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c47","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","year":"2011","journal-title":"J. Comput. Chem."},{"key":"2023080703512375000_c48","doi-asserted-by":"publisher","first-page":"014101","DOI":"10.1063\/1.2408420","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c49","doi-asserted-by":"publisher","first-page":"4657","DOI":"10.1063\/1.467455","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c50","doi-asserted-by":"publisher","first-page":"499","DOI":"10.2533\/000942905777676164","volume":"59","year":"2005","journal-title":"Chim. Int. J. Chem."},{"key":"2023080703512375000_c51","doi-asserted-by":"publisher","first-page":"5982","DOI":"10.1063\/1.1353585","volume":"114","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c52","doi-asserted-by":"publisher","first-page":"3928","DOI":"10.1063\/1.1540109","volume":"118","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c53","doi-asserted-by":"publisher","first-page":"1474","DOI":"10.1103\/PhysRev.97.1474","volume":"97","year":"1955","journal-title":"Phys. Rev."},{"key":"2023080703512375000_c54","doi-asserted-by":"publisher","first-page":"6096","DOI":"10.1021\/acs.jpclett.8b02826","volume":"9","year":"2018","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c55","doi-asserted-by":"publisher","first-page":"1061","DOI":"10.1063\/1.459170","volume":"93","year":"1990","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c56","doi-asserted-by":"publisher","first-page":"163001","DOI":"10.1103\/physrevlett.95.163001","volume":"95","year":"2005","journal-title":"Phys. Rev. Lett."},{"key":"2023080703512375000_c57","doi-asserted-by":"publisher","first-page":"8528","DOI":"10.1021\/ja0707198","volume":"129","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"2023080703512375000_c58","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/978-94-007-6178-0_100932-1","volume-title":"Encyclopedia of Nanotechnology","year":"2015"},{"key":"2023080703512375000_c59","doi-asserted-by":"publisher","first-page":"073001","DOI":"10.1088\/1361-648x\/ab5246","volume":"32","year":"2020","journal-title":"J. Phys. Condens. Matter."},{"key":"2023080703512375000_c60","doi-asserted-by":"publisher","first-page":"1626","DOI":"10.1002\/jcc.24367","volume":"37","year":"2016","journal-title":"J. Comput. Chem."},{"key":"2023080703512375000_c61","doi-asserted-by":"publisher","first-page":"124107","DOI":"10.1063\/1.5122770","volume":"151","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c62","doi-asserted-by":"publisher","first-page":"224111","DOI":"10.1063\/1.4809568","volume":"138","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c63","doi-asserted-by":"publisher","first-page":"850","DOI":"10.1021\/acs.jpclett.0c03428","volume":"12","year":"2021","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c64","doi-asserted-by":"publisher","first-page":"134114","DOI":"10.1063\/1.2715585","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c65","doi-asserted-by":"publisher","first-page":"30","DOI":"10.1016\/j.progsurf.2008.10.005","volume":"84","year":"2009","journal-title":"Prog. Surf. Sci."},{"key":"2023080703512375000_c66","doi-asserted-by":"publisher","first-page":"789","DOI":"10.1021\/ct400934c","volume":"10","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"2023080703512375000_c67","doi-asserted-by":"publisher","first-page":"3857","DOI":"10.1021\/jz402035z","volume":"4","year":"2013","journal-title":"J. Phys. Chem. Lett."},{"key":"2023080703512375000_c68","doi-asserted-by":"publisher","first-page":"194104","DOI":"10.1063\/1.5092999","volume":"150","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c69","doi-asserted-by":"publisher","first-page":"9590","DOI":"10.1021\/nn503893j","volume":"8","year":"2014","journal-title":"ACS Nano"},{"key":"2023080703512375000_c70","volume-title":"Principles of Nonlinear Optical Spectroscopy","year":"1995"},{"key":"2023080703512375000_c71","doi-asserted-by":"publisher","first-page":"2487","DOI":"10.1021\/nn900584p","volume":"3","year":"2009","journal-title":"ACS Nano"},{"key":"2023080703512375000_c72","doi-asserted-by":"publisher","first-page":"1039","DOI":"10.1080\/00268970500417762","volume":"104","year":"2006","journal-title":"Mol. Phys."},{"key":"2023080703512375000_c73","doi-asserted-by":"publisher","first-page":"2661","DOI":"10.1021\/acs.jpca.9b00952","volume":"123","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"2023080703512375000_c74","first-page":"415","volume-title":"Density-Functional Methods Excited States","year":"2014"},{"key":"2023080703512375000_c75","doi-asserted-by":"publisher","first-page":"415","DOI":"10.1007\/128_2014_605","volume":"368","year":"2016","journal-title":"Top. Curr. Chem."},{"key":"2023080703512375000_c76","doi-asserted-by":"publisher","first-page":"191101","DOI":"10.1063\/1.3663870","volume":"135","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2023080703512375000_c77","doi-asserted-by":"publisher","first-page":"9028","DOI":"10.1021\/acs.jpca.6b09660","volume":"120","year":"2016","journal-title":"J. Phys. Chem. A"},{"key":"2023080703512375000_c78","doi-asserted-by":"publisher","first-page":"075437","DOI":"10.1103\/physrevb.92.075437","volume":"92","year":"2015","journal-title":"Phys. Rev. B"},{"key":"2023080703512375000_c79","unstructured":"A. V.\u2008Akimov (2021). \u201cAkimovLab\/Project_ML-BP: Nonadiabatic dynamics in pristine and divacancy-containing monolayer black phosphorus,\u201d Zenodo. 10.5281\/zenodo.5500440."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/aip.scitation.org\/doi\/am-pdf\/10.1063\/5.0065606","content-type":"application\/pdf","content-version":"am","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0065606\/16043711\/134106_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0065606\/16043711\/134106_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,6]],"date-time":"2023-08-06T23:51:38Z","timestamp":1691365898000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/155\/13\/134106\/1030258\/Excited-state-dynamics-in-monolayer-black"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,10,1]]},"references-count":79,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2021,10,7]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0065606","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2021,10,7]]},"published":{"date-parts":[[2021,10,1]]},"article-number":"134106"}}