Title:	Band structure, chemical shift and Fermi surface calculations using hybrid funtional calculations of novel 2D materials
DNr:	NAISS 2024/22-482
Project Type:	NAISS Small Compute
Principal Investigator:	Martin Magnuson <martin.magnuson@liu.se>
Affiliation:	Linköpings universitet
Duration:	2024-04-02 – 2025-05-01
Classification:	10304
Homepage:	https://www.martinmagnuson.com/
Keywords:

Abstract

This proposal aims to elucidate the critical factors influencing band structures, core-level shifts and Fermi surfaces that impact the electronic transport properties of two-dimensional (2D) materials. One of the 2D materials concerns transition metal carbides and nitrides known as MXene. These semiconducting stacked Mn+1Xn nanosheets (where M is a transition metal and X is either carbon or nitrogen) represent emerging materials with substantial technological implications across various applications such as Li-ion batteries, super-capacitors, fuel and solar cells, water splitting, as well as 2D-based electronics and transistors. Apart from continued calculations on MXenes, DFT calculations will be performed as a comparison with valence band XPS, XAS, and RIXS data for PhD student Susmita Chowdhury's articles (commenced 2023-01-01) on several specific 2D thermoelectric scandium nitrides with special thermoelectric properties are of significant importance for the interpretation of spectroscopic data from the MAX IV Laboratory. Calculations of the electronic structure, chemical bonding, and chemical shifts for monolayers and trilayers of goldene and nitrides with special thermoelectric properties are of significant importance for the interpretation of spectroscopic data from the MAX IV Laboratory. Calculations of the electronic structure, chemical bonding, and chemical shifts will also be made on monolyers, bilayers and trilayers in comparison to bulk materials of the recently discovered Goldene and for attempting Iridiumene as well as Platinumene. This project involves performing relaxations and self-consistent field (SCF) calculations utilizing VASP, WIEN2k, and OCEAN DFT codes for novel 2D materials. These computational results are then compared to experimental X-ray spectroscopic data from XAS, XANES, EXAFS, XPS, ARPES and RIXS, which has been measured at the MAX IV Laboratory in Lund. For 2024, we achieved new beamtimes in an international competition for XAS, XPS, XES/RIXS, and ARPES to measure 2D materials at the MAX IV Laboratory in Lund. Therefore, it is important to be able to directly compare the measurements with calculated results. Our Ph.D. student Susmita Chowdhury also produces experimental data from the MAX IV Laboratory that needs to be supported by the same type of DFT calculations. Presently, we are working on several publications and need more time to finish the calculations, esperically to achieve improved agreement with experiment. Previous results on MXene were published in the papers: 1. Lars-Åke Näslund and Martin Magnuson; 2D Mater. 10, 035024, (2023). DOI: https://doi.org/10.1088/2053-1583/acd7fe 2. Lars-Åke Näslund, Mikko Mikkela, Esko Kokkonen, and Martin Magnuson; 2D Materials 8, 045026 (2021). DOI: https://doi.org/10.1088/ 2053-1583/ac1ea9 3. Martin Magnuson and Lars-Åke Näslund; Phys. Rev. Research 2, 033516 (2020). DOI: https://doi.org/10.1103/PhysRev Research.2.033516 4. Chemical Bonding in Carbide MXene Nanosheets; M. Magnuson, et al.; J. Elec. Spec. 224, 27-32 (2018). DOI: https://doi.org/10.1016/j.elspec.2017. 09.006. Another MXene paper is being published: 1. Adsorption of Gases on Ti3C2Tx MXene: Implications from X-ray Photoelectron Spectroscopy; Lars-Åke Näslund, Esko Kokkonen, and Martin Magnuson, resub. Links: https://www.maxiv.lu.se/article/unveiling-the-properties-of-a-versatile-2d-material-for-energy-storage-and-production-applications-2/ https://www.maxiv.lu.se/article/first-users-at-balder-beamline-seek-to-illuminate-mxenes/ https://www.maxiv.lu.se/article/local-bonding-environment-in-2d-transition-metal-carbides-investigated-by-balder-users/ https://liu.se/en/news-item/enormt-mikroskop-hjalper-liu-forskare-skraddarsy-nya-material/