Skip to main content

New Materials for Solar Cells Revealed via Quantum Mechanics

EMSL Project ID


This project is motivated by the low conversion efficiency of inexpensive solar cells intended as an alternative to fossil fuels, the primary energy resource. The research objectives are to explore alternative semiconducting materials for solar energy conversion by calculating their band structure, conductivity, and the recombination rate of excited states. We aim to find a microscopic explanation based on chemical considerations and quantum mechanical calculations that will aid in choosing new materials for photovoltaic cells. It is expected that the computational models will give a better understanding of the material qualities needed to engineer improved solar cells.
In this work we focus on first row transition metal oxides as possible new parent materials for photovoltaics. These materials are made from earth-abundant elements and as oxides they should not require expensive manufacturing processes or suffer from corrosion during use. Several theoretical methods will be used to characterize candidate materials for photovoltaics. The density functional theory (DFT)+U method will be used for ground state geometry optimization. The embedded correlated wavefunction (ECW) method, the GW approximation, and the Bethe-Salpeter equation (BSE) will be employed to characterize the excited states and optical spectra of these materials. Time-dependent perturbation theory will be applied for evaluation of the recombination rate.
The computational resources at EMSL are necessary for executing the calculations with VASP, ABINIT and MOLCAS programs.

Project Details

Project type
Large-Scale EMSL Research
Start Date
End Date


Principal Investigator

Emily Carter
Princeton University

Team Members

Peilin Liao
Princeton University

Maytal Toroker
Technion - Israel Institute of Technology

Related Publications

Alidoust N, M Toroker, and EA Carter. 2014. "Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion." Journal of Physical Chemistry B 118(28):7963–7971. doi:10.1021/jp500878s
Alidoust N, M Toroker, JA Keith, and EA Carter. 2013. "Significant reduction in NiO band gap upon formation of LixNi1?xO alloys: Applications to solar energy conversion." ChemSusChem 7(1):195-201. doi:10.1002/cssc.201300595
Toroker M, and EA Carter. 2012. "Hole Transport in Nonstoichiometric and Doped Wu?stite." Journal of Physical Chemistry C 116(33):17403-17413. doi:10.1021/jp3047664
Toroker M, and EA Carter. 2012. "Transition Metal Oxide Alloys as Potential Solar Energy Conversion Materials." Journal of Materials Chemistry A 1(7):2474–2484. doi:10.1039/C2TA00816E
Toroker M, and EA Carter. 2015. "Strategies to Suppress Cation Vacancies in Metal Oxide Alloys: Consequences for Solar Energy Conversion." Journal of Materials Science 50(17):5715-5722 . doi:10.1007/s10853-015-9113-y