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Free Content First-Principles Study of Structural Stability and Optical Properties of Cu2XSnY4 (X = Fe, Co, Ni; Y = S, Se) for Photovoltaic Applications

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Authors: Ghosh, Anima; Thangavel, R.; Rajagopalan, M.

Source: Energy and Environment Focus, Volume 3, Number 2, June 2014, pp. 142-151(10)

Publisher: American Scientific Publishers

DOI: https://doi.org/10.1166/eef.2014.1080

The structural and optical properties of a new class of solar cell absorbers namely Cu2XSnY4 (X = Fe, Co, Ni; Y = S, Se) are investigated by first principles calculations. Exchange and correlation effects between electrons have been treated by generalized gradient approximation (GGA) within the Perdew–Burk–Ezrenhof (PBE) parameterization. From this study it has been found that these compounds are half metallic magnetic semiconductor in nature and the value of band gap increases from Se to S and from the energy considerations we found that these compounds are stable approximately in the both structures. The band gap values, density of states, bulk modulus, magnetic moment and dielectric functions, absorption coefficient and reflectivity are reported. Although the experimental values scatter in a wide range, a comparison indicates that the present calculation underestimates the gap, most likely due to GGA. From absorption spectra (with Scissor correction), the absorption coefficients of Cu2XSnY4 (X = Fe, Co, Ni; Y = S, Se) nanocrystals are higher than 104 cm–1 in the visible region, indicating a high-efficient application in low-cost thin film solar cells.

Keywords: B. DENSITY FUNCTIONAL THEORY; D. DIELECTRIC FUNCTION; D. MAGNETIC MOMENT; D. OPTICAL PROPERTY

Document Type: Research Article

Publication date: 01 June 2014

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  • ENERGY AND ENVIRONMENT FOCUS is a multidisciplinary peer-reviewed international research journal consolidating research activities in all experimental and theoretical aspects of energy and environment with an interdisciplinary approach. The research topics include the preparation and characterization of advanced functional materials and their utilization in various energy and environmental applications, to name a few; fuel cells, batteries, solar cells, light emitting diodes, solar cells, optoelectronic devices, thermoelectric, clean energy, bio-fuels and bio-refineries, supercapacitors, hydrogen energy (storage and generation), geothermal energy, nanogenerators, self-powered devices and systems, catalysis, biomass and bioenergy, static and dynamic energy conversion; energy efficiency and management, nuclear energy, fossil fuels, geothermal, wind energy, electrolysis, and photothermal devices, environmental science and technology (environmental chemistry, physics biology and engineering) including climate change, greenhouse gases and global warming, ecology, environmental toxicology, industrial wastewater and sewage treatment, geosciences, atmospheric, terrestrial and aquatic environments, pollution and environmental control, hazardous substances, radioactive contamination, noise pollution, effects of air, water, and soil contaminations on human health, environmental public health policies, soil environmental management and technologies, environmental policies, rules and regulations, conservation of natural resources, and all aspects of theoretical modeling related with energy and environment.
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