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Computational Modeling of Novel Bulk Materials for the Intermediate-Band Solar Cells.

ABSTRACT: Research communities have been studying materials with intermediate bands (IBs) in the middle of the band gap to produce efficient solar cells. Cells based on these materials could reach theoretical efficiencies up to 63.2%. In this comprehensive study, we investigate by means of accurate first-principle calculation the electronic band structure of 2100 novel compounds (bulk materials) to discover whether the IB is present in these materials. Our calculations are based on the density functional theory, using the generalized-gradient approximation for exchange and correlation terms and focusing on the band structure, the density of states, and the electron effective masses of the structures in the database. The IB structures are obtained by adding metallic or semimetallic atoms in the bulk material. By means of these calculations, we have clearly identified a number of compounds that may having high potential to be used as photovoltaic materials. We present here the numerical results for 17 novel IB materials, which could theoretically prove to be suitable for photovoltaic applications.

SUBMITTER: Rasukkannu M

PROVIDER: S-EPMC6641013 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

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Computational Modeling of Novel Bulk Materials for the Intermediate-Band Solar Cells.

Rasukkannu Murugesan M Velauthapillai Dhayalan D Vajeeston Ponniah P

ACS omega 20170413 4

Research communities have been studying materials with intermediate bands (IBs) in the middle of the band gap to produce efficient solar cells. Cells based on these materials could reach theoretical efficiencies up to 63.2%. In this comprehensive study, we investigate by means of accurate first-principle calculation the electronic band structure of 2100 novel compounds (bulk materials) to discover whether the IB is present in these materials. Our calculations are based on the density functional ...[more]

PMID: 31457517

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Project description:Recent efforts and progress in polymer solar cell research have boosted the photovoltaic efficiency of the technology. This efficiency depends not only on the device architecture but also on the material properties. Thus, insight into the design of novel semiconductor materials is vital for the advancement of the field. This paper looks from a theoretical viewpoint into two of the factors for the design of semiconductor materials with applications to bulk heterojunction solar cells: the charge transfer exciton binding energy and the nanoscale arrangement of donor and acceptor molecules in blend systems. Being aware that the exciton dissociation of local excitons in charge transfer states initiates the charge generation process, the excited state properties of four oligomers (one donor-type: PEO-PPV; and three donor-acceptor-types: PTFB, PTB7, and PTB7-Th) and two fullerene derivatives ([60]PCBM and [70]PCBM), previously reported in the literature as having high electrical conductance, are studied. With such a study, the donor molecules, either of donor-type or donor-acceptor type, are screened as candidates for [60]PCBM- and/or [70]PCBM-based bulk heterojunctions. The charge transfer energy and charge transfer exciton binding energy of suitable donor:acceptor bulk heterojunctions, some of them not yet fabricated, are studied. Further, the charge transfer exciton binding energies of [60]PCBM- and [70]PCBM-based blends are compared. A combination of molecular dynamics simulations with calculations based on Kohn-Sham density functional theory (KS-DFT) and its time-dependent extension (KS-TDDFT) is used. An important feature of this work is that it incorporates the effect of the environment of the quantum chemical system in KS-DFT or KS-TDDFT calculations through a polarizable discrete reaction field (DRF). Our predictions in terms of the influence of the nanoscale arrangement of donor and acceptor molecules on the performance of organic solar cells indicate that bulk heterojunction morphologies for donor-acceptor-type oligomers lead to their lowest excited states having charge transfer character. Further, we find that in terms of favorable charge transfer exciton binding energy, the PTB7-Th:[70]PCBM blends outperform the other blends.

Dataset Information

Computational Modeling of Novel Bulk Materials for the Intermediate-Band Solar Cells.

Publications

Computational Modeling of Novel Bulk Materials for the Intermediate-Band Solar Cells.

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