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Band-like Optical Signatures of Ti 3 C 2 T x MXenes
Journal article   Peer reviewed

Band-like Optical Signatures of Ti 3 C 2 T x MXenes

Hui Fang, Zhenyao Fang, Anupma Thakur, Vahid Rad, Nithin Chandran Balachandran Sajitha, Paweł P. Michałowski, Masoud Soroush, Babak Anasori, Andrew M. Rappe and Zahra Fakhraai
Journal of physical chemistry. C, Forthcoming
27 Jan 2026
DOI: https://doi.org/10.1021/acs.jpcc.5c08501

Abstract

<p>MXenes have shown great potential in electronic and optoelectronic applications. However, the optical properties of these highly conductive two-dimensional materials are not fully understood. The broad near-infrared (IR) optical extinction (similar to 1.5 eV) in Ti3C2Tx with mixed terminations (T-x: & boxH;O, -OH, -F, -Cl) has been widely attributed to a localized surface plasmon resonance (LSPR). However, previous simulations suggest this peak may be due to an interband transition (IBT). Here, we show that the real component of the dielectric constant of Ti3C2Tx at this peak is positive (epsilon(1) > 0), as measured by spectroscopic ellipsometry (SE), ruling out the possibility of LSPR. Moreover, this band nearly vanishes for experimentally synthesized chlorine-terminated Ti3C2Cl2. Density functional theory (DFT) calculations confirm an IBT origin for this band, specifically due to the oxygen terminations (Ti3C2O2). Metallic behavior is only experimentally observed below 1 eV (epsilon(1) < 0), and DFT calculations predict surface plasmon polaritons (SPPs) in the mid-IR (similar to 0.5 eV, outside the optical domain) and only for Ti3C2O2, but not for Ti3C2Cl2 or other terminations. Additionally, we demonstrate that making thicker Ti3C2Tx MXene films and/or removing the intercalated water can induce a blue shift in this IBT due to the influence of water in facilitating the out-of-plane conductivity. The IBT assignment is critical because its light-matter interaction is fundamentally different from that of an LSPR, providing a new foundation for designing innovative MXene-based optoelectronic materials, which can be tailored through their termination states, while an LSPR would be insensitive to such synthetic variations.</p>

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