Phase stability of the Cu-Sn-S system and optimal growth conditions for earth-abundant Cu2SnS3 solar materials

Pin Wen Guan, Shun Li Shang, Greta Lindwall, Tim Anderson, Zi Kui Liu

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Cu2SnS3 is a potential earth-abundant solar material, but its efficiency can differ by orders due to varied growth conditions. A thorough theoretical understanding is necessary. For this purpose, a comprehensive thermodynamic model of the Cu-Sn-S system is constructed under the CALculation of PHAse Diagram (CALPHAD) framework, with the Gibbs energies of solid phases calculated using the first-principles phonon method. Good agreements are achieved with extensive experimental data collected systematically, demonstrating high reliability of the model. Then the optimal growth conditions of Cu2SnS3 are studied. We systematically inspect the impacts of Cu/Sn ratio, sulfur content, pressure and temperature, and give reasonable explanations to several experimental observations which are not fully understood before. We find that sufficient sulfur penetration throughout the precursor before annealing is important to obtain desirable morphology and good performance. Combined with kinetic considerations, a detailed synthesis pathway is proposed, with crucial differences compared to a similar one in the literature. The reaction sequence along the pathway is elucidated. The model can also provide guidance to synthesis of the other materials in the Cu-Sn-S system.

Original languageEnglish (US)
Pages (from-to)745-757
Number of pages13
JournalSolar Energy
Volume155
DOIs
StatePublished - Jan 1 2017

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Phase stability
Earth (planet)
Sulfur
Gibbs free energy
Thermodynamics
Annealing
Kinetics
Temperature

All Science Journal Classification (ASJC) codes

  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)

Cite this

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abstract = "Cu2SnS3 is a potential earth-abundant solar material, but its efficiency can differ by orders due to varied growth conditions. A thorough theoretical understanding is necessary. For this purpose, a comprehensive thermodynamic model of the Cu-Sn-S system is constructed under the CALculation of PHAse Diagram (CALPHAD) framework, with the Gibbs energies of solid phases calculated using the first-principles phonon method. Good agreements are achieved with extensive experimental data collected systematically, demonstrating high reliability of the model. Then the optimal growth conditions of Cu2SnS3 are studied. We systematically inspect the impacts of Cu/Sn ratio, sulfur content, pressure and temperature, and give reasonable explanations to several experimental observations which are not fully understood before. We find that sufficient sulfur penetration throughout the precursor before annealing is important to obtain desirable morphology and good performance. Combined with kinetic considerations, a detailed synthesis pathway is proposed, with crucial differences compared to a similar one in the literature. The reaction sequence along the pathway is elucidated. The model can also provide guidance to synthesis of the other materials in the Cu-Sn-S system.",
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Phase stability of the Cu-Sn-S system and optimal growth conditions for earth-abundant Cu2SnS3 solar materials. / Guan, Pin Wen; Shang, Shun Li; Lindwall, Greta; Anderson, Tim; Liu, Zi Kui.

In: Solar Energy, Vol. 155, 01.01.2017, p. 745-757.

Research output: Contribution to journalArticle

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T1 - Phase stability of the Cu-Sn-S system and optimal growth conditions for earth-abundant Cu2SnS3 solar materials

AU - Guan, Pin Wen

AU - Shang, Shun Li

AU - Lindwall, Greta

AU - Anderson, Tim

AU - Liu, Zi Kui

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N2 - Cu2SnS3 is a potential earth-abundant solar material, but its efficiency can differ by orders due to varied growth conditions. A thorough theoretical understanding is necessary. For this purpose, a comprehensive thermodynamic model of the Cu-Sn-S system is constructed under the CALculation of PHAse Diagram (CALPHAD) framework, with the Gibbs energies of solid phases calculated using the first-principles phonon method. Good agreements are achieved with extensive experimental data collected systematically, demonstrating high reliability of the model. Then the optimal growth conditions of Cu2SnS3 are studied. We systematically inspect the impacts of Cu/Sn ratio, sulfur content, pressure and temperature, and give reasonable explanations to several experimental observations which are not fully understood before. We find that sufficient sulfur penetration throughout the precursor before annealing is important to obtain desirable morphology and good performance. Combined with kinetic considerations, a detailed synthesis pathway is proposed, with crucial differences compared to a similar one in the literature. The reaction sequence along the pathway is elucidated. The model can also provide guidance to synthesis of the other materials in the Cu-Sn-S system.

AB - Cu2SnS3 is a potential earth-abundant solar material, but its efficiency can differ by orders due to varied growth conditions. A thorough theoretical understanding is necessary. For this purpose, a comprehensive thermodynamic model of the Cu-Sn-S system is constructed under the CALculation of PHAse Diagram (CALPHAD) framework, with the Gibbs energies of solid phases calculated using the first-principles phonon method. Good agreements are achieved with extensive experimental data collected systematically, demonstrating high reliability of the model. Then the optimal growth conditions of Cu2SnS3 are studied. We systematically inspect the impacts of Cu/Sn ratio, sulfur content, pressure and temperature, and give reasonable explanations to several experimental observations which are not fully understood before. We find that sufficient sulfur penetration throughout the precursor before annealing is important to obtain desirable morphology and good performance. Combined with kinetic considerations, a detailed synthesis pathway is proposed, with crucial differences compared to a similar one in the literature. The reaction sequence along the pathway is elucidated. The model can also provide guidance to synthesis of the other materials in the Cu-Sn-S system.

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