Kilic, Mehmet Emin Lee, Kwang-Ryeol 2024-01-19T17:33:24Z 2024-01-19T17:33:24Z 2021-09-05 2020-05 0008-6223 https://pubs.kist.re.kr/handle/201004/118668 Recently, Tetrahexcarbon (TH-carbon), a new two-dimensional(2D) carbon allotrope, has been identified with an intrinsic direct bandgap, which makes it promising for practical applications in optoelectronic devices. Using first-principles calculations, we examined the possibility of manipulating the physical and chemical properties of TH-carbon sheet by controlled hydrogenation. We systematically studied pristine TH-carbon and its hydrogenated derivatives with various configurations such as single- and double-sided hydrogenation. Our study revealed their stability in energetic, dynamic, thermal, and mechanical aspects. Depending on the hydrogen coverage and configurations, we observed the tunability of the phononic and electronic bandgap, and the direct-indirect-direct bandgap transitions. These results suggest the plausibility of modulating its electronic properties by hydrogenation. The heat transport in TH-carbon is anisotropic. A significant decrease in thermal conductivity was observed in the fully hydrogenated TH-carbon. The thermal conductivity in TH-carbon can be controlled by the sp(3) C-H low conduction domains. A notable increase in specific heat capacity was observed in hydrogenated derivatives of TH-carbon, which would make them useful in nanoscale engineering of thermal transport. The hydrogenation was found to reduce the in-plane stiffness and Young's modulus, but increase the ultimate strength. These findings would provide important guidelines for practical applications of TH-carbon. (C) 2020 Elsevier Ltd. All rights reserved. English PERGAMON-ELSEVIER SCIENCE LTD PENTA-GRAPHENE ULTRASOFT PSEUDOPOTENTIALS REVERSIBLE HYDROGENATION 2-DIMENSIONAL MATERIALS BAND-GAP CARBON DYNAMICS 1ST-PRINCIPLES NANOSHEETS SEMICONDUCTORS Tuning the electronic, mechanical, thermal, and optical properties of tetrahexcarbon via hydrogenation Article 10.1016/j.carbon.2020.01.027 1 CARBON, v.161, pp.71 - 82 CARBON 161 71 82 scie scopus 000523561700009 2-s2.0-85078125976 Chemistry, Physical Materials Science, Multidisciplinary Chemistry Materials Science Article PENTA-GRAPHENE ULTRASOFT PSEUDOPOTENTIALS REVERSIBLE HYDROGENATION 2-DIMENSIONAL MATERIALS BAND-GAP CARBON DYNAMICS 1ST-PRINCIPLES NANOSHEETS SEMICONDUCTORS 2D materials