Strong Valence Electrons Dependent and Logical Relations of Elemental Impurities in 2D Binary Semiconductor: a Case of GeP3 Monolayer from Ab Initio Studies

Nanoscale Research Letters

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[1] 0000 0000 9139 560X, grid.256922.8, Key Laboratory for Special Functional Materials of Ministry of Education, and School of Materials Science and Engineering, Henan University, 475001, Kaifeng, China;0000 0001 0125 2443, grid.8547.e, Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University, 20043, Shanghai, China;0000 0001 0703 7066, grid.412099.7, College of Science, Henan University of Technology, 450001, Zhengzhou, China;0000 0001 2189 3846, grid.207374.5, International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, 450001, Zhengzhou, China;0000 0001 2189 3846, grid.207374.5, International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, 450001, Zhengzhou, China;0000 0000 9139 560X, grid.256922.8, Key Laboratory for Special Functional Materials of Ministry of Education, and School of Materials Science and Engineering, Henan University, 475001, Kaifeng, China;0000 0004 0605 6769, grid.462338.8, College of Physics and Materials, Henan Normal University, 453007, Xinxiang, China;

关键词: First-principle calculations;    GeP monolayer;    Co-doping;    Formation energy;   

DOI  :  10.1186/s11671-019-3135-3

来源: publisher

【 摘 要 】

Using first-principle calculations within density functional theory, we investigate the electronic property and stability of substitutionally doped 2D GeP3 monolayer with dopants from group III to VI. The conducting properties are found to be dramatically modified by both the doping sites and the number of valence electrons of dopants. Specifically, substitution on Ge site exhibits metal-semiconductor oscillations as a function of the number of valence electrons of dopants, while such oscillations are totally reversed when substitution on P site. Moreover, we also study the case of co-doping in GeP3, showing that co-doping can produce a logical “AND” phenomenon, that is, the conducting properties of co-doped GeP3 can be deduced via a simple logical relation according to the results of single doping. Finally, we investigate the formation energy of dopants and find that the electron-hole and hole-hole co-doped systems are much more energetically favorable due to the Coulomb attraction. Our findings not only present a comprehensive understanding of 2D doping phenomenon, but also propose an intriguing route to tune the electronic properties of 2D binary semiconductors.

【 授权许可】

CC BY