Department of Applied Physics

Electronic Properties of Materials (EPM)

The research of the EPM group aims at understanding the properties of materials and nanostructures including the associated physical phenomena using state-of-the-art electronic structure calculations.
Junction Fig

A wide range of different materials from semiconductors and insulators for electronics devices to novel materials for energy harvesting and storage are in focus. We have also long traditions in developing and implementing electronic structure methods needed in modelling materials and nanostructures.

Group leader professor Martti Puska

Group leader

Martti Puska


Our main tools are the various computer codes for the electronic structure, based mainly on the density-functional theory (DFT), including first-principles molecular dynamics, quantum transport, time-dependent extensions to treat excited states, and modern functionals to treat the van der Waals interactions and to improve the descriptions of the energy band gaps and band alignment. The first-principles results for crucial parameters are also the basis for modelling the properties and phenomena associated with longer length and time scales. Examples include the lattice kinetic Monte Carlo (LKMC) simulations and various tight-binding schemes.

Our research takes place in a close connection with experimental groups. Moreover, in order to be on the leading edge in applying electronic structure methods, it is important also to participate in developing theories, methods and computer implementations. This also requires collaboration with experts in numerical mathematics and in computer architecture.


Plasmonics is a research field that studies collective excitations of free delocalized electrons, known as plasmons. In nanoplasmonics, the focus is on nanometer-scale systems, such as metal nanoparticles. In our group, we use time-dependent density-functional theory (TDDFT) to deepen quantum-mechanical first-principles understanding on plasmonic excitations. Our research includes method development, technologically relevant plasmonic systems as well as fundamental quantum aspects of plasmonic resonances.

Electron tunnelling

In electronic tunnel junctions, current flows from one electrode to the other across a thin insulating barrier. This quantum mechanical effect of tunnelling is the basic feature underlying many solid-state nanoelectronic devices such as resonant tunnelling transistors, magnetic tunnel junctions, SQUIDs, qubits, energy storage devices and sensors. In our group, we use density functional theory (DFT) to study the atomic structure at the electrode-barrier interface and how they affect the shape and dimensions of the tunnel barrier. We also study electron transport across tunnel junctions and explore the effects of different single and double barrier structures on the tunnelling current.

Electronic transport in carbon nanotube thin films

Exceptionally good electrical conductivity and high mechanical strength of carbon nanotubes could be utilized in various future applications. In particular, carbon nanotube thin films are flexible and conductive materials that are suited to be used as transparent electrodes. The conductivity of the thin film is mainly determined by the resistances of the nanotube junctions. To enhance the film conductivity, the nanotubes can be doped and they can also be linked with transition metal atoms or by organic or inorganic molecules. We study the electronic transport properties of these kinds of systems using the Green's function method combined with the density functional theory.

Charge transfer at hybrid molecular-semiconductor interfaces

The objective of this project is the understanding of the physical factors influencing the excited state charge transfer at the hybrid molecular – semiconductor interfaces. A particular attention is paid to the optimization of the semiconductor structure, anchoring form and dye sensitizer with the aim to achieve the required electron injection efficiency. For this purpose, the interfacial charge transfer process is simulated at the atomistic level applying Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) and Ehrenfest Dynamics (ED) approaches.

Charged defects in 2D materials

Calculations of charged defects in 2D materials with the supercell approach suffer from a strong and anisotropic spurious electrostatic interactions between the charge and its periodic images. We have developed an a posteriori method for correcting the energies. The applicability of the method was demonstrated in the case of substitutional and adatom defects at monolayers of BN and MoS2.

Thin-film solar cells

A new European research project that goes by the name Sharc25 is setting out to make an extremely efficient thin-film solar cell for the next generation of more cost-effective solar modules. Its objective is to achieve up to 25 percent efficiency in thin-film solar cells made by the co-evaporation of copper indium gallium (di)selenide, or CIGS for short. Our task in this project is to model the properties of intrinsic point defects (vacancies, interstitials, antisites, and their complexes) and impurities in CuInSe2 (CIS) and CuGaSe2 (CGS) to understanding evolution of microstructures during the manufacture and use of solar cells.

Latest publications

Large-Diameter Carbon Nanotube Transparent Conductor Overcoming Performance–Yield Tradeoff

Qiang Zhang, Jeong Seok Nam, Jiye Han, Sukanta Datta, Nan Wei, Er Xiong Ding, Aqeel Hussain, Saeed Ahmad, Viera Skakalova, Abu Taher Khan, Yong Ping Liao, Mohammad Tavakkoli, Bo Peng, Kimmo Mustonen, Dawoon Kim, In Chung, Shigeo Maruyama, Hua Jiang, Il Jeon, Esko I. Kauppinen 2022 Advanced Functional Materials

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

Markus Aapro, Md Nurul Huda, Karthikeyan Jeyakumar, Kezilebieke Shawulienu, Somesh Chandra Ganguli, Hector Gonzalez Herrero, Xin Huang, Peter Liljeroth, Hannu-Pekka Komsa 2021 ACS Nano

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

Yung Chang Lin, Jeyakumar Karthikeyan, Yao Pang Chang, Shisheng Li, Silvan Kretschmer, Hannu Pekka Komsa, Po Wen Chiu, Arkady V. Krasheninnikov, Kazu Suenaga 2021 Advanced Materials

The fox and the hound

Diego Colombara, Kevin Conley, Maria Malitckaya, Hannu Pekka Komsa, Martti J. Puska 2020 Journal of Materials Chemistry A

Plasmon excitations in chemically heterogeneous nanoarrays

Kevin Conley, Neha Nayyar, Tuomas Rossi, Mikael Kuisma, Volodymyr Turkowski, Martti Puska, Talat Rahman 2020 Physical Review B (Condensed Matter and Materials Physics)

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

Zhennan Kou, Arsalan Hashemi, Martti J. Puska, Arkady V. Krasheninnikov, Hannu Pekka Komsa 2020 npj Computational Materials

Heavy Alkali Treatment of Cu(In,Ga)Se2 Solar Cells

Susanne Siebentritt, Enrico Avancini, Marcus Bär, Jakob Bombsch, Emilie Bourgeois, Stephan Buecheler, Romain Carron, Celia Castro, Sebastien Duguay, Roberto Félix, Evelyn Handick, Dimitrios Hariskos, Ville Havu, Philip Jackson, Hannu Pekka Komsa, Thomas Kunze, Maria Malitckaya, Roberto Menozzi, Milos Nesladek, Nicoleta Nicoara, Martti Puska, Mohit Raghuwanshi, Philippe Pareige, Sascha Sadewasser, Giovanna Sozzi, Ayodhya Nath Tiwari, Shigenori Ueda, Arantxa Vilalta-Clemente, Thomas Paul Weiss, Florian Werner, Regan G. Wilks, Wolfram Witte, Max Hilaire Wolter 2020 Advanced Energy Materials

Niobium doping induced mirror twin boundaries in MBE grown WSe2 monolayers

Bo Wang, Yipu Xia, Junqiu Zhang, Hannu Pekka Komsa, Maohai Xie, Yong Peng, Chuanhong Jin 2020 Nano Research

ELSI — An open infrastructure for electronic structure solvers

Victor Wen zhe Yu, Carmen Campos, William Dawson, Alberto García, Ville Havu, Ben Hourahine, William P. Huhn, Mathias Jacquelin, Weile Jia, Murat Keçeli, Raul Laasner, Yingzhou Li, Lin Lin, Jianfeng Lu, Jonathan Moussa, Jose E. Roman, Álvaro Vázquez-Mayagoitia, Chao Yang, Volker Blum 2020 Computer Physics Communications

Room-Temperature Ferromagnetism in MoTe 2 by Post-Growth Incorporation of Vanadium Impurities

Paula Mariel Coelho, Hannu Pekka Komsa, Kinga Lasek, Vijaysankar Kalappattil, Jeyakumar Karthikeyan, Manh Huong Phan, Arkady V. Krasheninnikov, Matthias Batzill 2019 Advanced Electronic Materials
More information on our research in the Aalto research portal.
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