{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,2]],"date-time":"2026-03-02T04:29:28Z","timestamp":1772425768364,"version":"3.50.1"},"reference-count":37,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2022,1,25]],"date-time":"2022-01-25T00:00:00Z","timestamp":1643068800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000038","name":"Natural Sciences and Engineering Research Council","doi-asserted-by":"publisher","award":["RGPIN-2019-03976"],"award-info":[{"award-number":["RGPIN-2019-03976"]}],"id":[{"id":"10.13039\/501100000038","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100013020","name":"Compute Canada","doi-asserted-by":"publisher","award":["N\/A"],"award-info":[{"award-number":["N\/A"]}],"id":[{"id":"10.13039\/100013020","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>Employing first-principles calculations based on density functional theory (DFT), we designed a novel two-dimensional (2D) elemental monolayer allotrope of carbon called hexatetra-carbon. In the hexatetra-carbon structure, each carbon atom bonds with its four neighboring atoms in a 2D double layer crystal structure, which is formed by a network of carbon hexagonal prisms. Based on our calculations, it is found that hexatetra-carbon exhibits a good structural stability as confirmed by its rather high calculated cohesive energy \u22126.86 eV\/atom, and the absence of imaginary phonon modes in its phonon dispersion spectra. Moreover, compared with its hexagonal counterpart, i.e., graphene, which is a gapless material, our designed hexatetra-carbon is a semiconductor with an indirect band gap of 2.20 eV. Furthermore, with a deeper look at the hexatetra-carbon, one finds that this novel monolayer may be obtained from bilayer graphene under external mechanical strain conditions. As a semiconductor with a moderate band gap in the visible light range, once synthesized, hexatetra-carbon would show promising applications in new opto-electronics technologies.<\/jats:p>","DOI":"10.3390\/computation10020019","type":"journal-article","created":{"date-parts":[[2022,1,25]],"date-time":"2022-01-25T20:38:58Z","timestamp":1643143138000},"page":"19","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon"],"prefix":"10.3390","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0786-2175","authenticated-orcid":false,"given":"Mosayeb","family":"Naseri","sequence":"first","affiliation":[{"name":"Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah 67189-97551, Iran"},{"name":"CMS\u2014Center for Molecular Simulation, Department of Chemistry, Department of Physics and Astronomy, IQST\u2014Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, AB T2N 1N4, Canada"}]},{"given":"Jaafar","family":"Jalilian","sequence":"additional","affiliation":[{"name":"Department of Physics, College of Sciences, Yasouj University, Yasouj 75918-74934, Iran"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9848-3762","authenticated-orcid":false,"given":"Dennis R.","family":"Salahub","sequence":"additional","affiliation":[{"name":"CMS\u2014Center for Molecular Simulation, Department of Chemistry, Department of Physics and Astronomy, IQST\u2014Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, AB T2N 1N4, Canada"}]},{"given":"Maicon Pierre","family":"Louren\u00e7o","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica e F\u00edsica, Centro de Ci\u00eancias Exatas, Naturais e da Sa\u00fade (CCENS), Universidade Federal do Esp\u00edrito Santo, Alegre, Vit\u00f3ria 29500-000, Brazil"}]},{"given":"Ghasem","family":"Rezaei","sequence":"additional","affiliation":[{"name":"Department of Physics, College of Sciences, Yasouj University, Yasouj 75918-74934, Iran"}]}],"member":"1968","published-online":{"date-parts":[[2022,1,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"666","DOI":"10.1126\/science.1102896","article-title":"Electric field effect in atomically thin carbon films","volume":"306","author":"Novoselov","year":"2004","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"2898","DOI":"10.1021\/nn400280c","article-title":"Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene","volume":"7","author":"Butler","year":"2013","journal-title":"ACS Nano"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1038\/nmat4802","article-title":"Buckled two-dimensional Xene sheets","volume":"16","author":"Molle","year":"2017","journal-title":"Nat. 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