Hybrid funtional calculations of termination species in MXene nanosheets

SNIC 2019/3-173


SNIC Medium Compute

Principal Investigator:

Martin Magnuson


Linköpings universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

20501: Ceramics

Tertiary Classification:

20702: Energy Systems



In the quest for new 2D materials outperforming graphene, research on other more advanced 2D materials has greatly intensified. The purpose of this proposal is to clarify what key factors of surface and interface bonding affect electronic transport properties of a new class of two-dimensional (2D) transition-metal carbides and nitrides called MXene. These semiconducting stacked Mn+1Xn (M is a transition metal and X is either carbon or nitrogen) nanosheets are emerging materials with large technological impact for applications in Li-ion batteries, super-capacitors, fuel and solar cells as well as in 2D-based electronics and transistors. The ultimate objective is to be able to tune and optimize the semiconducting and electronic transport properties of MXenes by investigating the influence of the functional -O, -OH, -OH2 and -F termination groups Tx, and intercalated ions (Li, Na and K) at the interfaces between stacked Mn+1Xn nanosheets. How should the stacked Mn+1Xn layers in MXene optimally be terminated to optimize different applications? In this project, relaxations and SCF calculations using VASP, WIEN2k and OCEAN DFT codes are made for the novel 2D MXene materials with different types of termination groups. The calculations are compared to existing experimental data produced in fruitful collaboration with Post. Doc. Joseph Halim, who defended his thesis at IFM at the end of 2018. Presently, we are working on several publications and need more time to finish the calculations. Recently, the first DFT results were published in the paper "Chemical Bonding in Carbide MXene Nanosheets" by Martin Magnuson, Joseph Halim and Lars-Åke Näslund; J. Elec. Spec. 224, 27-32 (2018). DOI: Recently, we have obtained beamtime to measure MXenes at MAX IV in Lund. It is important to be able to directly compare the measurements with calculated results.