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Tạp chí quốc tế 2022
Số tạp chí 728(2022) Trang: 122206
Tạp chí: Surface Science

We study structural, magneto-electronic, and electric transport properties of novel pentagonal palladium diselenide (p-PdSe2) nanoribbons (p-PdSe2NRs). Within the density functional theory (DFT) approach, we explore the structural, and magneto-electronic properties of p-PdSe2NRs. By using Boltzmann theory and nonequilibrium Green’s function formalism, we consider their electric transport properties. We find that there are four different edge typical p-PdSe2NR structures with energy stability in ascending order: sawtooth–sawtooth (SS), armchair–armchair (AA), zigzag–armchair (ZA), and zigzag–zigzag (ZZ). All of them are high buckling and topologically diverse. AA-, ZZ-, ZA-p-PdSe2NRs structures show a ferromagnetic nature, half-metallic. Meanwhile, SS-p-PdSe2NR structure is a non-magnetic semiconductor. The carrier mobility of the ribbons is lower than the one of the two-dimensional parent structure. The carrier mobility of ZA-p-PdSe2NR is the smallest among the studied NRs. This is due to the scattering of carriers from the two heterogeneous edges. The I–V curves of AA-, ZZ-, ZA-p-PdSe2NRs show metallic nature, but the current value of ZA-p-PdSe2NR is very small. In contrast, the I–V characteristic of SS-p-PdSe2NR exhibits a semiconductor characteristic. These results provide a new insight into the one-dimensional derived structures of p-PdSe2. It is a reliable material data and theoretical basis for developing these material systems in the field of nanoelectronics.

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