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| Type |
Poster Presentation |
| Area |
Material Chemistry |
| Room No. |
Event Hall |
| Time |
4월 20일 (금요일) 11:00~12:30 |
| Code |
MAT.P-354 |
| Subject |
Electronic and optical properties of 2D ScN: A theoretical study |
| Authors |
ARTEM KUKLIN
Department of Chemistry, Kyungpook National University, Korea |
| Abstract |
The family of 2D materials is rapidly increasing since the discovery of graphene. Each new material brings interesting properties, which are usually different from their bulk analogs. Many theoretically predicted 2D materials with a honeycomb-type structure, which are non-layered in bulk, have been confirmed in experimental reports where graphitic thin ZnO, GaN and stanene were fabricated through different experimental techniques. 2D materials based on transition metal nitrides (TMNs) might provide a new class of materials with extraordinal properties [1].
By means of first principle calculations, we predict the existence of graphene-like hexagonal scandium nitride (h-ScN) which represent one monolayer of (111) plane of bulk ScN and has perfectly flat structure. High stability of 2D ScN was confirmed by phonon dispersion and AIMD calculations. The electronic structure calculations demonstrate that freestanding h-ScN is the indirect band semiconductor with band gap size of 1.57 (2.57) eV from GGA (HSE06) levels respectively. The detailed analysis of orbital-projected atomic density of states revealed the rare sd2 hybridization type of scandium orbitals. Optical properties were investigated by solving BSE equation. The h-ScN may be considered as a potential new fundamental 2D material with semiconducting properties.
[1] Kuklin, A. V. et al. Nanoscale 2017, 9 (2), 621–630.
Authors acknowledge the Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; Irkutsk Supercomputer Center of SB RAS for providing the computing resources. This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1455.2017/PCh). AVK acknowledges NRF Grant No. NRF-2017R1A2B4004440
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| E-mail |
artem.icm@gmail.com |
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121st General Meeting of the KCS