SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES
Yıl: 2018 Cilt: 6 Sayı: 2 Sayfa Aralığı: 219 - 227 Metin Dili: İngilizce DOI: 10.20290/aubtdb.463901 İndeks Tarihi: 07-01-2021
SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES
Öz: In this study, the structural, vibrational and electronic properties of the hydrogenated single layer of ReS2 are investigated byperforming the first principle calculations based on density functional theory. We found that the characteristic properties ofthe monolayer ReS2 can be manipulated upon the hydrogen functionalization. As the monolayer ReS2, the ReS2H2 hasdistorted 1T phase; however, the bonding in Re slab significantly varies with the hydrogenation. Our results demonstrate thatthe full-surface hydrogenation leads to an expansion in lattice and the Re4 tetramer-chains in the monolayer ReS2 areseparated into two dimers in the hydrogenated monolayer. It is calculated that the dynamically stable monolayer of ReS2H2has 26 Raman-active vibrational modes. Constant volume specific heat calculations are also performed and the resultsindicate that at high temperature, the monolayer ReS2 approaches to limit of 3R before the monolayer ReS2H2. By performingthe electronic band structure calculations, it is shown that when the ReS2 surface is fully hydrogenated, there occurs a directto indirect band gap transition and the semiconducting hydrogen-induced monolayer has a band gap of 0.74 eV.
Anahtar Kelime: Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık
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| APA | ünsal e, ŞAHİN H (2018). SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. , 219 - 227. 10.20290/aubtdb.463901 |
| Chicago | ünsal elif,ŞAHİN Hasan SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. (2018): 219 - 227. 10.20290/aubtdb.463901 |
| MLA | ünsal elif,ŞAHİN Hasan SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. , 2018, ss.219 - 227. 10.20290/aubtdb.463901 |
| AMA | ünsal e,ŞAHİN H SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. . 2018; 219 - 227. 10.20290/aubtdb.463901 |
| Vancouver | ünsal e,ŞAHİN H SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. . 2018; 219 - 227. 10.20290/aubtdb.463901 |
| IEEE | ünsal e,ŞAHİN H "SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES." , ss.219 - 227, 2018. 10.20290/aubtdb.463901 |
| ISNAD | ünsal, elif - ŞAHİN, Hasan. "SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES". (2018), 219-227. https://doi.org/10.20290/aubtdb.463901 |
| APA | ünsal e, ŞAHİN H (2018). SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi b- Teorik Bilimler, 6(2), 219 - 227. 10.20290/aubtdb.463901 |
| Chicago | ünsal elif,ŞAHİN Hasan SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi b- Teorik Bilimler 6, no.2 (2018): 219 - 227. 10.20290/aubtdb.463901 |
| MLA | ünsal elif,ŞAHİN Hasan SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi b- Teorik Bilimler, vol.6, no.2, 2018, ss.219 - 227. 10.20290/aubtdb.463901 |
| AMA | ünsal e,ŞAHİN H SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi b- Teorik Bilimler. 2018; 6(2): 219 - 227. 10.20290/aubtdb.463901 |
| Vancouver | ünsal e,ŞAHİN H SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi b- Teorik Bilimler. 2018; 6(2): 219 - 227. 10.20290/aubtdb.463901 |
| IEEE | ünsal e,ŞAHİN H "SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES." Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi b- Teorik Bilimler, 6, ss.219 - 227, 2018. 10.20290/aubtdb.463901 |
| ISNAD | ünsal, elif - ŞAHİN, Hasan. "SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES". Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi b- Teorik Bilimler 6/2 (2018), 219-227. https://doi.org/10.20290/aubtdb.463901 |
