Flatten the Li‐ion Activation in Perfectly Lattice‐Matched MXene and 1T‐MoS₂ Heterostructures via Chemical Functionalization

Abstract

The complexity of the ionic and electronic dynamics in MXene based hybrids, which are normally involved for device integration, triggers both challenges and opportunities for its application. Herein, as a prototype of metallic hybrids of MXene, heterostructures consisting of Ti3C2T2 (T = None, O and F atoms) and metallic MoS2 (1T phase) are investigated for lithium‐ion battery (LIB) applications. It is found that different surface atomic groups in MXene significantly alter the affinity, redox reaction and kinetics of Li atoms in the interface of the Ti3C2T2 and 1T‐MoS2. Through examining the three possible pathways of Li by first‐principles calculations and ab‐initio molecular dynamics, the diffusion curve becomes significantly flattened from the naked to O‐ and F‐terminated Ti3C2 MXene with activation barriers reducing dramatically from 0.80 to 0.22 and 0.29 eV, respectively, and accordingly promoted diffusion coefficients. The functionalization with O or F eliminates the steric hindrance of Li intercalation by breaking the strong interaction between two layers and provides additional adsorption sites for Li diffusion in the meantime. The work suggests that surface functional groups play a significant role in Ti3C2T2/1T‐MoS2 modification and similar strategy via chemical modification of metallic hybrids provides hints for designing high performance anode material for LIBs.

First-Principles Studies on High-Entropy Ti0.75V0.75Cr0.75Mo0.75C2 MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

“…The total energy fluctuates more violently at 300 K but still remains in a small range. Also, specially from the top view, the structure has more noticeable distortions at 300 K than that at 0 K, but the distortions at both 0 and 300 K are small and the structures overall maintain their pristine shapes with no structural phase transitions, and similar distortions can be seen in previous reports, − indicating the thermal stability. To further explore the electronic behavior of the Zn 2+ -adsorbed Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 and Ti 3 C 2 bilayers, the detailed DOSs are calculated in Figures S10 and S11.…”

Interaction between pentacene molecules and monolayer transition metal dichalcogenides

“…These values are significantly smaller than the charge transferred calculated between MXene Ti 3 C 3 and Ti 3 C 2 F 2 to 1T-MoS 2 in ref. 42 (namely, 0.10 and 0.013 e per S atom, respectively) and between 2H-MoS 2 and MoO 3 in ref. 43 (namely, 2.0–4.5 × 10 13 e cm −2 ), but in the same order of magnitude of the charge transferred calculated between H 2 O molecules and monolayer α-MoO 3 in ref.…”

Asymmetric Band Alignments and Remark Defect Tolerability at the Interface of High-k Dielectric Sb2O3 and 2D Semiconductor MoS2

“…Atomically thin two-dimensional (2D) semiconductors have garnered significant interest as channel materials for next-generation nanoelectronics, which offer the potential to mitigate short-channel effects and maintain device performance during the scaling-down process. , Among various 2D materials, molybdenum disulfide (MoS 2 ) has emerged as a promising candidate for future electronic and optoelectronic applications, owing to its high stability, large-scale growth potential, and appealing electronic properties. − High-performance 2D electronic devices based on MoS 2 have already been demonstrated, showcasing the advantages of using monolayer MoS 2 as an ultrathin channel layer in field-effect transistors (FETs). − …”