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In this present work, the geometric structures and electronic transport properties of (InAs)n (n=2, 3, 4) molecule cluster junctions are comparatively investigated using NEGF combined with DFT. Results indicate that all (InAs)n molecule cluster junctions present metallic behavior at the low applied biases ([–2V, 2V]), while NDR appears at a certain high bias range. Our calculation shows that the current of (InAs)4 molecule cluster-based junction is almost the largest at any bias. The mechanisms of the current-voltage characteristics of all the three molecule cluster junctions are proposed. [ABSTRACT FROM AUTHOR]

In this present work, we have investigated the electronic transport properties of the hybridized structure constructed by the zigzag graphene and boron-nitride (BN) nanoribbons (Z-BnNmCp, n+m+p=16) through employing nonequilibrium Green's functions in combination with the density-functional theory. The results demonstrate that the electronic transport properties of the hybridized Z-BnNmCp nanoribbons are strongly dependent on the width of boron-nitride or graphene nanoribbons. When the numbers of n and m are not equal, the negative differential resistance behavior is observed, which can be modulated by varying the width of BN nanoribbons. The conductance of the hybridized Z-BnNmCp nanoribbons with odd numbers of zigzag carbon chains also increases by the width of BN nanoribbons. [ABSTRACT FROM AUTHOR]

In this present work, we investigate the electronic transport properties of phosphorus-doped armchair graphene nanoribbon (AGNR) junctions by employing nonequilibrium Green's functions in combination with the density-function theory. Two phosphorus (P) atoms are considered to substitute the central carbon atom with the different width of AGNRs. The results indicate that the electronic transport behaviors are strongly dependent on the width of the P-doped graphene nanoribbons. The current-voltage characteristics of the doped AGNR junctions reveal an interesting negative differential resistance (NDR) and exhibit three distinct family (3 n, 3 n + 1, 3 n + 2) behaviors. These results display that P doping is a very good way to achieve NDR of the graphene nanoribbon devices. [ABSTRACT FROM AUTHOR]

Based on nonequilibrium Green's functions in combination with density-functions theory, the transport properties of armchair graphene nanoribbon (AGNR) devices were investigated, in which one lead is undoped armchair graphene nanoribbons, and the other is phosphorus (P)-doped armchair graphene nanoribbons. The results manifest that there is the rectification behavior with large rectifying ratio in the AGNR devices and the rectification characteristics can be modulated by changing the width of the graphene nanoribbons. On the contrary, for the same width of the graphene nanoribbons, the position of P dopant has little or no effect on changing I-V characteristics. [ABSTRACT FROM AUTHOR]