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Iyikanat, F; Ozaydin, H D; Senger, R T; Kandemir, A; Sahin, H, E-mail: fadiliyikanat@iyte.edu.tr, E-mail: hasansahin@iyte.edu.tr2017
AbstractAbstract
[en] First-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation on the structural, vibrational, thermal and electronic properties of the charge density wave (CDW) phase of single-layer TiSe2. It is found that hydrogenation of single-layer TiSe2 is possible through adsorption of a H atom on each Se site. Our total energy and phonon calculations reveal that a structural phase transition occurs from the CDW phase to the T d phase upon full hydrogenation. Fully hydrogenated TiSe2 presents a direct gap semiconducting behavior with a band gap of 119 meV. Full hydrogenation also leads to a significant decrease in the heat capacity of single-layer TiSe2. (paper)
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Available from http://dx.doi.org/10.1088/1361-6528/aa94ab; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Nanotechnology (Print); ISSN 0957-4484;
; v. 28(49); [9 p.]

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