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Structural, electronic, and optical properties of three types Ca3N2 from first-principles study.
- Source :
- Journal of Molecular Modeling; Jan2024, Vol. 30 Issue 1, p1-10, 10p
- Publication Year :
- 2024
-
Abstract
- Context: To find the potential value of Ca<subscript>3</subscript>N<subscript>2</subscript> in the field of optoelectronics, the physical properties of Ca<subscript>3</subscript>N<subscript>2</subscript> will be analyzed. It can be concluded from the electronic properties that the Ca-N bonds of α-Ca<subscript>3</subscript>N<subscript>2</subscript> are more stable than those of δ-Ca<subscript>3</subscript>N<subscript>2</subscript> and ε-Ca<subscript>3</subscript>N<subscript>2</subscript>. The dielectric function, reflectivity function, and absorption function of three types of Ca<subscript>3</subscript>N<subscript>2</subscript> were accurately calculated, and it was concluded that α-Ca<subscript>3</subscript>N<subscript>2</subscript>, δ-Ca3N<subscript>2</subscript>, and ε-Ca<subscript>3</subscript>N<subscript>2</subscript> have greater transmittance for visible light and exhibit optical transparency in the near-infrared frequency domain. Combined with the high hardness, strong bonding, high melting point, and wear resistance of Ca<subscript>3</subscript>N<subscript>2</subscript>, Ca3N<subscript>2</subscript> can be used as a new generation of window heat-resistant materials. The α-Ca<subscript>3</subscript>N<subscript>2</subscript>, δ-Ca<subscript>3</subscript>N<subscript>2</subscript>, and ε-Ca<subscript>3</subscript>N<subscript>2</subscript> are indirect, direct, and indirect narrow bandgap compounds, respectively, that is, δ-Ca<subscript>3</subscript>N<subscript>2</subscript> is more suitable for luminescent materials than α-Ca<subscript>3</subscript>N<subscript>2</subscript> and ε-Ca<subscript>3</subscript>N<subscript>2</subscript>. α-Ca<subscript>3</subscript>N<subscript>2</subscript> and δ-Ca<subscript>3</subscript>N<subscript>2</subscript> have high reflective properties in the ultraviolet region and can be used as UV protective coatings. All three Ca<subscript>3</subscript>N<subscript>2</subscript> materials can be used industrially to synthesize photovoltaic devices that operate in the ultraviolet region. Methods: Based on the first-principles of density functional theory calculations, the structures, electronic properties, and optical properties of α-<subscript>Ca3N2</subscript>, δ-Ca<subscript>3</subscript>N<subscript>2</subscript>, and ε-Ca<subscript>3</subscript>N<subscript>2</subscript> were calculated. The calculation results show that although the α-Ca<subscript>3</subscript>N<subscript>2</subscript>, δ-Ca<subscript>3</subscript>N<subscript>2</subscript>, and ε-Ca<subscript>3</subscript>N<subscript>2</subscript> have similar electronic structures, some phases have better properties in some aspects. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 30
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 174918073
- Full Text :
- https://doi.org/10.1007/s00894-023-05804-0