First principles modeling of polymer encapsulant degradation in Si photovoltaic modules

Arun Mannodi-Kanakkithodi*, Rishi E. Kumar, David P. Fenning, Maria K.Y. Chan

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


An outstanding issue in the longevity of photovoltaic (PV) modules is the accelerated degradation caused by the presence of moisture. Moisture leads to interfacial instability, de-adhesion, encapsulant decomposition, and contact corrosion. However, experimental characterization of moisture in PV modules is not trivial and its impacts can take years or decades to establish in the field, presenting a major obstacle to designing high-reliability modules. First principles calculations provide an alternative way to study the ingress of water and its detrimental effect on the structure and decomposition of the polymer encapsulant and interfaces between the encapsulant and the semiconductor, the metal contacts, or the dielectric layer. In this work, we use density functional theory (DFT) computations to model single chain, crystalline and cross-linked structures, infrared (IR) signatures, and degradation mechanisms of ethylene vinyl acetate (EVA), the most common polymer encapsulant used in Si PV modules. IR-active modes computed for low energy EVA structures and possible decomposition products match well with reported experiments. The EVA decomposition energy barriers computed using the Nudged Elastic Band (NEB) method show a preference for acetic acid formation as compared to acetaldehyde, are lowered in the presence of a water solvent or hydroxyl ion catalyst, and match well with reported experimental activation energies. This systematic study leads to a clear picture of the hydrolysis-driven decomposition of EVA in terms of energetically favorable mechanisms, possible intermediate structures, and IR signatures of reactants and products.

Original languageEnglish (US)
Pages (from-to)10357-10364
Number of pages8
JournalPhysical Chemistry Chemical Physics
Issue number17
StatePublished - May 7 2021

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


Dive into the research topics of 'First principles modeling of polymer encapsulant degradation in Si photovoltaic modules'. Together they form a unique fingerprint.

Cite this