# Hydrogen reactions with dopants and impurities in solar silicon from first principles

Source: [Hydrogen reactions with dopants and impurities in solar silicon from first principles](<https://www.sota2.com/research/paper/68fa464b1e209131ce91f2db>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-25T05:43:57.955Z

Authors: Jos\\'e Coutinho, Diana Gomes, Vitor J. B. Torres, Tarek O. Abdul Fattah, Vladimir P. Markevich, Anthony R. Peaker

Published: 2024-02-01T09:00:59.000Z

## Abstract

We present a theoretical account of some of the most likely hydrogen-related reactions with impurities in n-type and p-type solar-grade silicon. These include reactions with dopants and carbon, which are relevant in the context of life-time degradation of silicon solar cells, most notably of light and elevated temperature degradation (LeTID) of the cells. Among the problems addressed, we highlight a comparative study of acceptor-enhanced dissociation of hydrogen molecules in B- and Ga-doped material, their subsequent reaction steps toward formation of acceptor-hydrogen pairs, the proposal of mechanisms which explain the observed kinetics of photo-/carrier-induced dissociation of PH and CH pairs in n-type Si, analysis of reactions involving direct interactions between molecules with P and C, and the assignment of several electron and hole traps with detailed atomistic- and wavefunction-resolved models.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/2402.00434>)

[PDF](<https://arxiv.org/pdf/2402.00434.pdf>)