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.
Tạp chí khoa học Trường Đại học Cần Thơ
Lầu 4, Nhà Điều Hành, Khu II, đường 3/2, P. Xuân Khánh, Q. Ninh Kiều, TP. Cần Thơ
Điện thoại: (0292) 3 872 157; Email: tapchidhct@ctu.edu.vn
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