Electronic Transport in the V-Shaped Edge Distorted Zigzag Graphene Nanoribbons with Substitutional Doping

Abstract

Density-functional theory (DFT) in combination with the nonequilibrium Green’s function formalism is used to study the effect of substitutional doping on the electronic transport properties of V-shaped edge distorted zigzag graphene nanoribbons (DZGNRs), in which DZGNRs with the various widths of four-, six-, and eight-zigzag chains are passivated by H atoms. In this work, Si atoms are used to substitute carbon atoms located at the center of the samples. Our calculated results have determined that Si can change the material type by the number of dopants. We found that the transmission spectrum strongly depends on the various widths. The width of eight-zigzag chains exhibits the largest transmission among four- and six-zigzag chains, and the single Si substitution presents larger transmission than the double case. The obtained results are explained in terms of electron localization in the system due to the presence of distortion at edge and impurities. The relationships between the transmission spectrum, the device density of states, and the I-V curves indicate that DZGNRs are the highly potential material for electronic nanodevices.

Adsorption and decomposition of water molecules on Al and/or Ga-doped Graphene at ambient temperature: density functional theory

“…2, by the adsorption, the HOMO and LUMO energy levels were shifted and also the E g increased. The E g for our studied graphene was 2.00 eV, which is in good agreement with other previous studies [21,22]. By the substitution of one C atom by Al or Ga atom the E g decreases to 1.77 and For this con guration, adsorption process was studied for the mentioned doped sites and it was seen as the only adsorption from O atom of the water molecule.…”

Nghiên cứu mô phỏng tính chất quang điện tử của các chấm lượng tử dựa trên vật liệu PdSe2 đơn lớp dạng ngũ giác pha tạp đơn và đôi nguyên tử

“…Những hiệu ứng vận chuyển điện tử, lượng tử do hiệu ứng giam cầm lượng tử bởi cấu trúc (Tien et al, 2016;Cywiński et al, 2018). Việc điều khiển các tính chất điện tử và phổ hấp thụ của các băng nano PG gần đây đã được thực hiện bằng cách sử dụng nhiều kỹ thuật thiết kế vật liệu có sự hỗ trợ của máy tính, chẳng hạn như pha tạp nguyên tử (Tien et al, 2019), tôi hóa biên (Tien et al, 2020) và hấp phụ vật lý và hóa học (Mi et al, 2020).…”

Rectifying and spin filtering behavior of aluminum doped silicon carbide nanoribbons: the first principles study

“…In detail, GNRs, as one of the most brilliant ribbons, show either metallic or semiconducting properties according to their different edge configuration [10,11]. Recent studies have indicated that various methods, for instance, passivation, defect, substitution, external electric fields, and heterojunctions, may regulate the electronic and transmission properties of GNRs [12][13][14][15]; however, the zero band gap of graphene limits its application as a spintronic material [16][17][18]. Due to the existence of Dirac cones in the proximity of the Fermi level, the δ-graphyne NR (δGYNR) has similar electronic properties to the GNR [19].…”