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We calculate the carrier mobility in the framework of the density functional perturbation theory in conjunction with the Boltzmann transport equation and correctly ascertain the experimental value. We also calculate the carrier mobility with the previously employed method, the deformation potential (DP) model, to figure out the reason for its failure. We found that it is the strong electron-optical phonon interaction that is causing the low mobility. As the DP model does not account for the optical phonons, it overestimates the relaxation time by an order of two and also underestimates the temperature dependence of mobility. A strong polar type interaction is evidenced as a manifestation of a discontinuity in the first derivative of the optical-phonons at the K and \u0393 points as well as a dispersive optical phonon at the K point. We also included the spin\u2013orbit coupling which leads to an energy splitting of \u223c330\u00a0meV and significantly affects mobility and scattering rates.<\/jats:p>","DOI":"10.1063\/5.0161688","type":"journal-article","created":{"date-parts":[[2023,10,9]],"date-time":"2023-10-09T11:14:25Z","timestamp":1696850065000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":12,"title":["HfSe2: Unraveling the microscopic reason for experimental low mobility"],"prefix":"10.1063","volume":"159","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3577-1836","authenticated-orcid":false,"given":"Sonu Prasad","family":"Keshri","sequence":"first","affiliation":[{"name":"Theoretical Sciences Unit, School of Advanced Materials (SAMat) Jawaharlal Nehru Centre for Advanced Scientific Research 1 , Bangalore, Karnataka 560064, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5124-7455","authenticated-orcid":false,"given":"Swapan K.","family":"Pati","sequence":"additional","affiliation":[{"name":"Theoretical Sciences Unit, School of Advanced Materials (SAMat) Jawaharlal Nehru Centre for Advanced Scientific Research 1 , Bangalore, Karnataka 560064, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5322-1649","authenticated-orcid":false,"given":"Amal","family":"Medhi","sequence":"additional","affiliation":[{"name":"Indian Institute of Science Education and Research 2 , Thiruvananthapuram, Kerala 695551, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2023,10,9]]},"reference":[{"key":"2023100910564628000_c1","doi-asserted-by":"publisher","first-page":"2571","DOI":"10.1021\/nl900725u","article-title":"Dielectric screening enhanced performance in graphene FET","volume":"9","year":"2009","journal-title":"Nano Lett."},{"key":"2023100910564628000_c2","doi-asserted-by":"publisher","first-page":"815","DOI":"10.1038\/nmat3687","article-title":"Mobility engineering and a metal\u2013insulator transition in monolayer MoS2","volume":"12","year":"2013","journal-title":"Nat. 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