Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6756
Title: Hydrogenation-driven phase transition in single-layer TiSe2
Authors: İyikanat, Fadıl
Kandemir, Ali
Özaydın, H. Duygu
Senger, Ramazan Tuğrul
Şahin, Hasan
Keywords: Heat capacity
Phase transition
Monolayers
Hydrogenation
Selenium compounds
Issue Date: Nov-2017
Publisher: IOP Publishing Ltd.
Source: İyikanat, F., Kandemir, A., Özaydın, H. D., Senger, R. T., and Şahin, H. (2017). Hydrogenation-driven phase transition in single-layer TiSe2. Nanotechnology, 28(49). doi:10.1088/1361-6528/aa94ab
Abstract: 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.
URI: http://doi.org/10.1088/1361-6528/aa94ab
http://hdl.handle.net/11147/6756
ISSN: 0957-4484
0957-4484
1361-6528
Appears in Collections:Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
Photonics / Fotonik
Physics / Fizik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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