151. Electronic, Optical and Thermoelectric Properties of Two-Dimensional Molybdenum Carbon Mo 2 C-MXenes.
- Author
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Anh, Doan Thi Kieu, Minh, Pham Hong, Yamanoi, Kohei, Cadatal-Raduban, Marilou, Mui, Luong Viet, Hieu, Do Minh, and Hung, Nguyen Dai
- Subjects
ELECTRONIC band structure ,THERMOELECTRIC materials ,THERMOELECTRIC apparatus & appliances ,SEEBECK coefficient ,ELECTRIC conductivity ,MOLYBDENUM - Abstract
We investigate the structural, electronic, optical, and thermoelectric properties of three compositions of Mo
2 C-MXenes (Mo2 CF2 , Mo2 C(OH)2 , and Mo2 CO2 ) from monolayer to multilayer by first principles calculation within Density Functional Theory (DFT) and Boltzmann transport theory. Firstly, the atomic structures of Mo2 C-MXenes are optimized, and their respective structures are created with comparative research. Secondly, their electronic band structures and optical properties are studied in detail. The estimation of the bandgap energy of Mo2 C-MXenes with its functionalization reveal that most Mo2 CF2 and Mo2 C(OH)2 layers are semiconductors, while Mo2 CO2 behaves as a metal. The electrical and optical properties can be altered by controlling the on-surface functional groups and the number of layers. Computation of the thermoelectric (TE) properties of Mo2 C-MXenes reveals that, upon heating to 600 K, Mo2 CF2 and Mo2 C(OH)2 exhibit a high Seebeck coefficient and a relatively high electrical conductivity. The Seebeck coefficient reaches ~400 µV K−1 at room temperature for all layers of Mo2 CF2 MXenes. Our results prove that Mo2 CF2 is considered a promising material for thermoelectric devices, while Mo2 CO2 does not possess better thermoelectric performance. Mo2 C-MXenes from monolayer to multilayer have outstanding properties, such as flexible bandgap energy and high thermal stability, making them promising candidates for many applications, including energy storage and electrode applications. [ABSTRACT FROM AUTHOR]- Published
- 2024
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