Dependence of elastic and optical properties on surface terminated groups in two-dimensional MXene monolayers: a first-principles study

Abstract

The low adsorption and reflectivity from infrared to ultraviolet rays account for the high transmittance of Ti3C2T2that has been experimentally observed, and it is predicted that Ti2CT2will have higher optical transmittance in this range.

Electronic properties and applications of MXenes: a theoretical review

“…It is shown that, in the range of infrared to ultraviolet light including visible light, the in-plane absorption coefficients are lower for the F and OH functionalized MXenes than the bare and O functionalized ones [50]. By analyzing the refractivity, it is concluded that F and OH functionalized Ti 2 C and Ti 3 C 2 should exhibit white color [50].…”

“…In other theoretical studies, the optical properties of pristine and functionalized Ti 2 C and Ti 3 C 2 with F, OH, and O have been examined [50]. It is shown that, in the range of infrared to ultraviolet light including visible light, the in-plane absorption coefficients are lower for the F and OH functionalized MXenes than the bare and O functionalized ones [50].…”

“…Theoretically, optical properties such as transmittance, absorption, and reflection can be evaluated from the imaginary part of the dielectric function tensor calculated as a function of the photon wavelength [49,50]. Thus far, the energy loss function, reflectivity, and absorption spectrum of pristine Ti 2 C, Ti 2 N, Ti 3 C 2 , and Ti 3 N 2 have been studied.…”

“…Theoretically, many applications have been proposed for MXenes in electronic [39][40][41][42][43], magnetic [44][45][46][47][48], optical [49,50], thermoelectric [51][52][53][54][55][56], and sensing devices [57], as well as being new potential materials for catalytic and photocatalytic reactions [58][59][60][61][62][63], hydrogen storage media [64,65], and nanoscale superconductivity [66]. Some of MXenes are predicted to be topological insulators with large band gaps involving only d orbitals [67][68][69][70][71].…”

Mechanical properties, electronic structure and alkali-ion diffusion of Eldfellite-type AFe(SO4)2 (A = Li, Na, K) as potential cathode materials comparing with LiFePO4

“…It is expected that the host structures of cathode materials should be as stable as possible, which may help the cathode to maintain excellent cycling performance and safety. In the meantime, first principles computation methods have showed superiority in developing and optimizing new energy storage and conversion materials, and predictions of the material properties [Bai et al, 2016;Kistanov et al, 2016]. Recently, olivine-type LiMPO 4 (M = Fe, Mn, Co, and Ni) cathode materials have been proved to be one of the promising candidate class for lithium-ion batteries due to their low cost, large energy density, and particularly high thermal and electrochemical stabilities.…”