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Density Functional Theory Analysis of Electronic and Optical Properties of Two‐Dimensional Tantalum Carbides Ta n +1 C n ( n = 1, 2, 3)
Author(s) -
Wang Shun,
Guan Chunlong,
Zhao Zhiwei,
Wang Renjie,
Tian Ye,
Du Yulei
Publication year - 2019
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201800457
Subject(s) - monolayer , tantalum , density functional theory , mxenes , transmittance , materials science , carbide , refractive index , absorption (acoustics) , visible spectrum , analytical chemistry (journal) , chemistry , optoelectronics , computational chemistry , nanotechnology , chromatography , metallurgy , composite material
Using first principles methods based on the density functional theory, the electronic structure and optical properties of Ta‐containing MXenes (Ta n +1 C n , n = 1, 2, 3) are theoretically studied. The results show that the monolayer thickness has a significant effect on the optical properties of Ta n +1 C n . In the infrared region (<1.6 eV), the thickest Ta 4 C 3 monolayer with seven atomic layers has highest values of absorption coefficients, reflectivity and refraction index. In the visible region, Ta 4 C 3 exhibits different optical characteristics as compared to Ta 2 C and Ta 3 C 2 due to the different structure configuration and electron interaction. Moreover, a high transmittance over 50% is demonstrated for both Ta 2 C and Ta 3 C 2 , while Ta 4 C 3 monolayer exhibits selectively transmitting feature with a low transmittance of 35% at 1.65 eV and a high transmittance of 84% at 2.25 eV, making Ta 4 C 3 monolayer highly responsive when exposed to visible light and favorable for optical detection.