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dc.contributor.authorSarıkurt, Sevil
dc.contributor.authorÇakır, Deniz
dc.contributor.authorKeceli, Murat
dc.contributor.authorSevik, Cem
dc.descriptionWOS: 000432096400055en_US
dc.descriptionPubMed ID: 29714796en_US
dc.description.abstractThe newest members of a two-dimensional material family, involving transition metal carbides and nitrides (called MXenes), have garnered increasing attention due to their tunable electronic and thermal properties depending on the chemical composition and functionalization. This flexibility can be exploited to fabricate efficient electrochemical energy storage (batteries) and energy conversion (thermoelectric) devices. In this study, we calculated the Seebeck coefficients and lattice thermal conductivity values of oxygen terminated M2CO2 (where M = Ti, Zr, Hf, Sc) monolayer MXene crystals in two different functionalization configurations (model-II (MD-II) and model-III (MD-III)), using density functional theory and Boltzmann transport theory. We estimated the thermoelectric figure-of-merit, zT, of these materials by two different approaches, as well. First of all, we found that the structural model (i.e. adsorption site of oxygen atom on the surface of MXene) has a paramount impact on the electronic and thermoelectric properties of MXene crystals, which can be exploited to engineer the thermoelectric properties of these materials. The lattice thermal conductivity kappa(l), Seebeck coefficient and zT values may vary by 40% depending on the structural model. The MD-III configuration always has the larger band gap, Seebeck coefficient and zT, and smaller kappa(l) as compared to the MD-II structure due to a larger band gap, highly flat valence band and reduced crystal symmetry in the former. The MD-III configuration of Ti2CO2 and Zr2CO2 has the lowest kappa(l) as compared to the same configuration of Hf2CO2 and Sc2CO2. Among all the considered structures, the MD-II configuration of Hf2CO2 has the highest kappa(l), and Ti2CO2 and Zr2CO2 in the MD-III configuration have the lowest kappa(l). For instance, while the band gap of the MD-II configuration of Ti2CO2 is 0.26 eV, it becomes 0.69 eV in MD-III. The zT(max) value may reach up to 1.1 depending on the structural model of MXene.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey [TUBITAK-116F080]; BAGEP Award of the Science Academy; U.S. Department of Energy, Office of Science [DE-AC02-06CH11357]en_US
dc.description.sponsorshipWe acknowledge the support from the Scientific and Technological Research Council of Turkey (TUBITAK-116F080). A part of this work was supported by the BAGEP Award of the Science Academy. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure) and Istanbul Technical University, National Center for High Performance Computing (UHeM). This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357.en_US
dc.publisherRoyal Soc Chemistryen_US
dc.titleThe influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayersen_US
dc.contributor.departmentAnadolu Üniversitesi, Mühendislik Fakültesi, Makine Mühendisliği Bölümüen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorSevik, Cem

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