Thermodynamic Assessment of the Ag-Se System Aided by First-Principles Calculations

Zhi Li; Shun Li Shang; Jianyun Shen; Po Hsien Liao; Zi Kui Liu; Timothy J. Anderson

doi:10.1007/s11669-018-0683-7

Thermodynamic Assessment of the Ag-Se System Aided by First-Principles Calculations

Zhi Li
, Shun Li Shang
, Jianyun Shen
, Po Hsien Liao
, Zi Kui Liu
, Timothy J. Anderson

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

The substitution of Ag for Cu in CuIn_xGa_1−xSe₂-based photovoltaic absorber layers can be used to adjust the bandgap energy to better optimize the overall cell efficiency. Based on available thermochemical, equilibrium, and structural data, the Ag-Se system has been assessed and modeled. Given the order-disorder structure transition Ag₂Se, the 2- and 3-sublattice models were used to represent the low- and high-temperature phases of the intermetallic compound respectively. Density functional theory based first-principles calculations were used to calculate the Gibbs energy of formation of the end-member compounds. A set of modeling parameters was obtained by the CALculation of PHAse Diagram approach and reasonable agreement was obtained between the experimental thermodynamic properties of the stable phases and the phase relationships in the Ag-Se system.

Original language	English (US)
Pages (from-to)	870-881
Number of pages	12
Journal	Journal of Phase Equilibria and Diffusion
Volume	39
Issue number	6
DOIs	https://doi.org/10.1007/s11669-018-0683-7
State	Published - Dec 1 2018

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This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Metals and Alloys
Materials Chemistry

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10.1007/s11669-018-0683-7

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@article{3c8ddefca8e643bdb6c3fd42a14f8526,

title = "Thermodynamic Assessment of the Ag-Se System Aided by First-Principles Calculations",

abstract = "The substitution of Ag for Cu in CuInxGa1−xSe2-based photovoltaic absorber layers can be used to adjust the bandgap energy to better optimize the overall cell efficiency. Based on available thermochemical, equilibrium, and structural data, the Ag-Se system has been assessed and modeled. Given the order-disorder structure transition Ag2Se, the 2- and 3-sublattice models were used to represent the low- and high-temperature phases of the intermetallic compound respectively. Density functional theory based first-principles calculations were used to calculate the Gibbs energy of formation of the end-member compounds. A set of modeling parameters was obtained by the CALculation of PHAse Diagram approach and reasonable agreement was obtained between the experimental thermodynamic properties of the stable phases and the phase relationships in the Ag-Se system.",

author = "Zhi Li and Shang, \{Shun Li\} and Jianyun Shen and Liao, \{Po Hsien\} and Liu, \{Zi Kui\} and Anderson, \{Timothy J.\}",

note = "Funding Information: The authors gratefully acknowledge the financial support of the U. S. Department of Energy (DOE) NREL FPACE Program. The authors also appreciate sponsorship, in part, by the Office of Energy Efficiency and Renewable Energy of DOE. First-principles calculations were carried out partially on the resources of NERSC supported by the Office of Science of the DOE under Contract No. DE-AC02-05CH11231, and partially on the resources of XSEDE supported by NSF with Grant No. ACI-1053575. Publisher Copyright: {\textcopyright} 2018, ASM International.",

year = "2018",

month = dec,

day = "1",

doi = "10.1007/s11669-018-0683-7",

language = "English (US)",

volume = "39",

pages = "870--881",

journal = "Journal of Phase Equilibria and Diffusion",

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AU - Li, Zhi

AU - Shang, Shun Li

AU - Shen, Jianyun

AU - Liao, Po Hsien

AU - Liu, Zi Kui

AU - Anderson, Timothy J.

N1 - Funding Information: The authors gratefully acknowledge the financial support of the U. S. Department of Energy (DOE) NREL FPACE Program. The authors also appreciate sponsorship, in part, by the Office of Energy Efficiency and Renewable Energy of DOE. First-principles calculations were carried out partially on the resources of NERSC supported by the Office of Science of the DOE under Contract No. DE-AC02-05CH11231, and partially on the resources of XSEDE supported by NSF with Grant No. ACI-1053575. Publisher Copyright: © 2018, ASM International.

PY - 2018/12/1

Y1 - 2018/12/1

N2 - The substitution of Ag for Cu in CuInxGa1−xSe2-based photovoltaic absorber layers can be used to adjust the bandgap energy to better optimize the overall cell efficiency. Based on available thermochemical, equilibrium, and structural data, the Ag-Se system has been assessed and modeled. Given the order-disorder structure transition Ag2Se, the 2- and 3-sublattice models were used to represent the low- and high-temperature phases of the intermetallic compound respectively. Density functional theory based first-principles calculations were used to calculate the Gibbs energy of formation of the end-member compounds. A set of modeling parameters was obtained by the CALculation of PHAse Diagram approach and reasonable agreement was obtained between the experimental thermodynamic properties of the stable phases and the phase relationships in the Ag-Se system.

AB - The substitution of Ag for Cu in CuInxGa1−xSe2-based photovoltaic absorber layers can be used to adjust the bandgap energy to better optimize the overall cell efficiency. Based on available thermochemical, equilibrium, and structural data, the Ag-Se system has been assessed and modeled. Given the order-disorder structure transition Ag2Se, the 2- and 3-sublattice models were used to represent the low- and high-temperature phases of the intermetallic compound respectively. Density functional theory based first-principles calculations were used to calculate the Gibbs energy of formation of the end-member compounds. A set of modeling parameters was obtained by the CALculation of PHAse Diagram approach and reasonable agreement was obtained between the experimental thermodynamic properties of the stable phases and the phase relationships in the Ag-Se system.

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U2 - 10.1007/s11669-018-0683-7

DO - 10.1007/s11669-018-0683-7

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SN - 1547-7037

VL - 39

SP - 870

EP - 881

JO - Journal of Phase Equilibria and Diffusion

JF - Journal of Phase Equilibria and Diffusion

IS - 6

ER -

Thermodynamic Assessment of the Ag-Se System Aided by First-Principles Calculations

Abstract

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