Assessing the Use of BiCuOS for Photovoltaic Application: From DFT to Macroscopic Simulation

作者：Le Bahers Tangui^*; Haller Seryane; Le Mercier Thierry; Barboux Philippe

来源：Journal of Physical Chemistry C, 2015, 119(31): 17585-17595.

DOI：10.1021/acs.jpcc.5b05551

The objectives of the work presented in this article are two folds. First it presents computed properties of the semiconductor BiCuOS at the HSE06+spin-orbit coupling level and these properties are interpreted from the composition of the material point of view and are analyzed from a photovoltaic perspective. The calculated properties (E-g = 1.22 eV, epsilon(r) = 36.2, m(e)* = 0.42, m(h)* = 0.33, E-b = 2 meV) illustrate that BiCuOS is a promising material for photovoltaic application. The second objective is to presents a multiscale approach whose objective is to simulate photovoltaic macroscopic characteristics (J(sc), V-oc, FF, ...) from microscopic properties computed at the DFT level. The approach is first tested in the CuInS2 solar cell, that has several similarities with BiCuOS, allowing to determine the strengths and limits of this approach. Then, this protocol is applied to BiCuOS solar cells in order to determine the best n-type semiconductor to put in contact with BiCuOS to achieve high photoconversion efficiencies. The results allow to dress the list of the drawbacks that must be overcome to use this material for photovoltaic application. Beyond BiCuOS, this protocol can be used by the community wanting to use modeling to design and characterize new semiconductors beyond the bandgap calculation.

• 出版日期2015-8-6