First-principles investigation of quantum transport in GeP₃ nanoribbon-based tunneling junctions

Abstract

Two-dimensional (2D) GeP₃ has recently been theoretically proposed as a new low-dimensional material [Nano Lett. 17(3), 1833 (2017)]. In this manuscript, we propose a first-principles calculation to investigate the quantum transport properties of several GeP₃ nanoribbon-based atomic tunneling junctions. Numerical results indicate that monolayer GeP₃ nanoribbons show semiconducting behavior, whereas trilayer GeP₃ nanoribbons express metallic behavior owing to the strong interaction between each of the layers. This behavior is in accordance with that proposed in two-dimensional GeP₃ layers. The transmission coefficient T(E) of tunneling junctions is sensitive to the connecting formation between the central monolayer GeP₃ nanoribbon and the trilayer GeP₃ nanoribbon at both ends. The T(E) value of the bottom-connecting tunneling junction is considerably larger than those of the middle-connecting and top-connecting ones. With increases in gate voltage, the conductances increase for the bottom-connecting and middle-connecting tunneling junctions, but decrease for the top-connecting tunneling junctions. In addition, the conductance decreases exponentially with respect to the length of the central monolayer GeP₃ nanoribbon for all the tunneling junctions. I–V curves show approximately linear behavior for the bottom-connecting and middle-connecting structures, but exhibit negative differential resistance for the top-connecting structures. The physics of each phenomenon is analyzed in detail.

Keywords

quantum transport / GeP3 tunneling junctions / NEGF-DFT

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