A first principle study of hydrogenated graphdiyne |
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| Authors: | Huanhuan Qiu Xianlei Sheng |
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| Affiliation: | 1. Department of Physics, Jiangxi Science and Technology Normal University, Nanchang 330013, China;2. Department of Applied Physics, Beihang University, Beijing 100190, China |
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| Abstract: | Based on recently synthesized two-dimensional graphdiyne, we have constructed several hydrogenated graphdiyne structures and studied their electronic structures and magnetic properties by first-principles calculations. Both direct and indirect band gap semiconductors are found in the nomagnetic hydrogenated configurations. Moreover, half semiconductors are found in the magnetic ground states of some hydrogenated graphdiyne structures we considered, although there is no transition metal element in the materials. |
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| Keywords: | Hydrogenated graphdiyne First-principles calculation |
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