Investigation of properties of 2D materials for electronics

Abstrakt: 

Theoretical characterization of 2D nanomaterials structurally related to graphene, studies of the effects of quantum confinement on their properties and their testing in electrochromic and electronic devices, batteries and other applications.

Spoluriešitelia: 
Odbor: 
computational chemistry
Vedecká časť: 

This computational project is part of larger, both theoretical and experimental, project related to development and characterization of 2D nanomaterials, under supervision of the Laboratory of Advanced Materials (LAM) at the Comenius University in Bratislava. LAM is a project funded under Horizon2020 (ERA Chair) programme by European Commission, launched on September 1, 2018. The goal of the project is to establish an internationally recognized research program in the field of advanced materials with the potential to enable new technologies.

The main focus of the project is theoretical investigation of effects of quantum confinement on its impact on electrochromic and electronic properties of 2D materials (derivatives of graphene), with potential in emerging technologies, such as nano-devices, next-generation batteries, etc.

Socioekonomický a technologický dopad: 

This project has potential for discovering novel materials with application in emerging technologies, such as nono-devices, next-generation batteries, etc.

Technická časť: 

Quantum-chemistry program packages capable of large-scale (TD-)DFT calculations (eventually wavefunction based method too, e.g. CC2) for ground and excited states of closed- and open-shell (mostly organic) molecules, i.e. NWChem, Turbomole, Orca, MOPAC, DFTB+, Gaussian, etc.

Prepojenie s grantovými úlohami: 
TBA
Spolufinancovanie: 
0.00
Výstupy: 
none