Controlled functionalization of two-dimensional MXene sheets

2023

Highly Selective H₂S Gas Sensor Based on Ti₃C₂T_xMXene-Organic Composites

Hosseini-Shokouh, S. H., Zhou, J., Berger, E., Lv, Z. P., Hong, X., Virtanen, V., Kordas, K. & Komsa, H. P., 8 Feb 2023, In: ACS Applied Materials and Interfaces. 15, 5, p. 7063-7073 11 p.

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Raman spectra of 2D titanium carbide MXene from machine-learning force field molecular dynamics

Berger, E., Lv, Z. P. & Komsa, H. P., 26 Jan 2023, In: Journal of Materials Chemistry C. 11, 4, p. 1311-1319

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2022

Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy

Brorsson, J., Hashemi, A., Fan, Z., Fransson, E., Eriksson, F., Ala-Nissila, T., Krasheninnikov, A. V., Komsa, H. P. & Erhart, P., Feb 2022, In: Advanced theory and simulations. 5, 2, 13 p., 2100217.

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Native Vacancy Defects in MXenes at Etching Conditions

Ibragimova, R., Rinke, P. & Komsa, H. P., 12 Apr 2022, In: Chemistry of Materials. 34, 7, p. 2896-2906 11 p.

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2021

Fermiology of two-dimensional titanium carbide and nitride MXenes

Bagheri, M., Ibragimova, R. & Komsa, H. P., 7 Jul 2021, In: Physical Review B. 104, 3, 7 p., 035408.

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First principles study of the stability of MXenes under an electron beam

Ibragimova, R., Lv, Z. P. & Komsa, H. P., 7 Apr 2021, In: Nanoscale Advances. 3, 7, p. 1934-1941 8 p.

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Formation of Highly Doped Nanostripes in 2D Transition Metal Dichalcogenides via a Dislocation Climb Mechanism

Lin, Y. C., Karthikeyan, J., Chang, Y. P., Li, S., Kretschmer, S., Komsa, H. P., Chiu, P. W., Krasheninnikov, A. V. & Suenaga, K., 25 Mar 2021, In: Advanced Materials. 33, 12, 8 p., 2007819.

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Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations

Hashemi, A., Linderälv, C., Krasheninnikov, A. V., Ala-Nissila, T., Erhart, P. & Komsa, H. P., 29 Mar 2021, In: Physical Review B. 103, 12, 9 p., 125203.

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Structural Phase Transitions to 2D and 3D Oxygen Vacancy Patterns in a Perovskite Film Induced by Electrical and Mechanical Nanoprobing

Yao, L., Inkinen, S., Komsa, H-P. & van Dijken, S., 11 Mar 2021, In: Small. 17, 10, 9 p., 2006273.

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Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties

Ibragimova, R., Erhart, P., Rinke, P. & Komsa, H. P., 11 Mar 2021, In: Journal of Physical Chemistry Letters. 12, 9, p. 2377-2384 8 p.

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Synthesis and Properties of Monolayer MnSe with Unusual Atomic Structure and Antiferromagnetic Ordering

Aapro, M., Huda, M. N., Jeyakumar, K., Shawulienu, K., Ganguli, S. C., Gonzalez Herrero, H., Huang, X., Liljeroth, P. & Komsa, H-P., 24 Aug 2021, In: ACS Nano. 15, 8, p. 13794–13802 9 p.

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2020

Band Bending and Valence Band Quantization at Line Defects in MoS₂

Murray, C., van Efferen, C., Jolie, W., Fischer, J. A., Hall, J., Rosch, A., Krasheninnikov, A. V., Komsa, H. P. & Michely, T., 28 Jul 2020, In: ACS Nano. 14, 7, p. 9176-9187 12 p.

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Electronic and magnetic characterization of epitaxial VSe₂ monolayers on superconducting NbSe₂

Kezilebieke, S., Huda, M. N., Dreher, P., Manninen, I., Zhou, Y., Sainio, J., Mansell, R., Ugeda, M. M., van Dijken, S., Komsa, H. P. & Liljeroth, P., 26 Jun 2020, In: Communications Physics. 3, 1, p. 1-8 8 p., 116.

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Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS₂

Kou, Z., Hashemi, A., Puska, M. J., Krasheninnikov, A. V. & Komsa, H. P., 15 May 2020, In: npj Computational Materials. 6, 1, p. 1-7 7 p., 59.

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Controlled functionalization of two-dimensional MXene sheets

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