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

详细信息    查看全文

• 作者：Tangui Le Bahers ; Servane Haller ; Thierry Le Mercier ; Philippe Barboux
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：August 6, 2015
• 年：2015
• 卷：119
• 期：31
• 页码：17585-17595
• 全文大小：509K
• ISSN：1932-7455

文摘

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鈥搊rbit 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, 蔚_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.