Density Functional Theory Analysis of Electronic and Optical Properties of Two‐Dimensional Tantalum Carbides Tan+1Cn (n = 1, 2, 3). Issue 3 (3rd December 2018)

• Record Type: Journal Article
• Authors: Wang, Shun; Guan, Chunlong; Zhao, Zhiwei; Wang, Renjie; Tian, Ye; Du, Yulei
• Is Part Of: Physica status solidi. Volume 256:Issue 3(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-12-03
• Subjects: first‐principles calculations -- MXenes -- optical properties -- tantalum carbides; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201800457
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : 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 Ta4 C3 monolayer with seven atomic layers has highest values of absorption coefficients, reflectivity and refraction index. In the visible region, Ta4 C3 exhibits different optical characteristics as compared to Ta2 C and Ta3 C2 due to the different structure configuration and electron interaction. Moreover, a high transmittance over 50% is demonstrated for both Ta2 C and Ta3 C2, while Ta4 C3 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 Ta4 C3 monolayer highly responsive when exposed to visible light and favorable for optical detection. Abstract : The electronic structure and optical properties of Ta n +1 C n ( n = 1, 2, 3) monolayers are theoretically studied using first principles methods. The Ta4 C3 monolayer exhibits selectively transmitting feature in the 1.65–2.25 eV photon energy range. It means that Ta4 C3 monolayer is highly responsive when exposed to visible light and favorable for optical detection.