Publication date: 6th November 2020
The search for the new low cost and high-efficient absorbing material to lead the next Generation of Solar Cells is involving lot of resources and efforts from many cutting-edge research groups and laboratories around the globe. Among different approaches, the power conversion efficiency (PCE) can be increased through the three photon process (TPP) concept, thanks to the two extra sub-bandgap absorptions across the in-gap band (IGB): from the valence band (VB) to the IGB and from the IGB to the conduction band (CB), in addition to VB-CB standard transition. This approach could reach theoretical efficiencies up to 63%, way beyond the Shockley-Queisser limit for single cells.
In this work, solid solutions of group 14 nitrides with spinel structure are selected as host semiconductor material. In this sense, those semiconductors are thermally stable materials very suitable for optoelectronic applications. Concretely, (SnGe)3N4 spinel, with a band gap around 2 eV, presents optimal electronic features to host an IB with the desired properties. Doping with different transition metal atoms, an already known technique for this type of materials, we obtain three candidates for novel IGB material with Cu, Cr and Co doping with theoretical efficiencies up to 57%. These efficiencies have been obtained through a deep and complete computational study using Density Functional Theory (DFT), where accurate optical properties have been calculated from previous optimized structures and precise electronic configurations. For that purpose, PBEsol functional, specifically developed for crystal structures of solids, has been used for the optimizations and subsequently high computational cost sc-GW calculations have been carried out to obtain the band structure of the materials. Finally, Bethe-Saltpeter equation as implemented in VASP program has been used to obtain the absorption spectra from the dielectric constants. Final efficiencies have been extracted from those properties using Luque’s methodology, based on detailed-balance model. Our results outstand Cobalt-doped spinel as a very promising material to be used in high-efficient photovoltaic devices.
This work was partially supported by the Ministerio de Economía y Competitividad through the project SEHTOP-QC ( ENE2016-77798-C4-4-R ) and by Universidad Politécnica de Madrid through the project DNSMEP (VJIDOCUPM19GGM). The authors gratefully acknowledge the Universidad Politécnica de Madrid ( www.upm.es ) for providing computing resources on Magerit Su- percomputer. The statements made herein are solely the responsi- bility of the authors.
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