Abstract
CuPbSbS3-bournonite is a quaternary semiconductor derived from the Cu–Sb–S semiconductors with numerous possibilities including optoelectronic and photovoltaic applications. An analysis focusing on the potential for solar cells is carried out starting from first-principles density functional theory with orbital-dependent one-electron potentials. In order to understand the fundamental factors responsible for the absorption, the absorption coefficients have been split into inter- and intra-species contributions. The absorption coefficients are used as a criterion for evaluating the efficiencies when this material is used to absorb sunlight at several concentrations. The results indicate their applicability in photovoltaic devices as absorbent of the solar spectrum with high energy conversion efficiency.
Similar content being viewed by others
References
Tablero C (2015) Microscopic analysis and applications of the Cu(Sb, Bi)S2 high optical absorption. J Phys Chem C 119:8857–8863
Tablero C (2014) Electronic and optical property analysis of the Cu–Sb–S tetrahedrites for high-efficiency absorption devices. Phys Chem C 118:15122–15127
Tablero C (2012) Electronic property analysis of O-doped Cu3SbS3. Sol Energy Mater Sol Cells 104:180–184
Van Embden J, Latham K, Duffy NW, Tachibana Y (2013) Near-infrared Absorbing Cu12Sb4S13 and Cu3SbS4 nanocrystals: synthesis, characterization, and photoelectrochemistry. J Am Chem Soc 135:11562–11571
Yu L, Kokenyesi RS, Keszler DA, Zunger A (2013) Inverse design of high absorption thin-film photovoltaic materials. Adv Energy Mater 3:43–48
Jeanloz R, Johnson ML (1984) A note on the bonding, optical spectrum and composition of tetrahedrite. Phys Chem Miner 11:52–54
Madelung O (2000) Semiconductors: data handbook. Springer, Berlin
Lide DR (ed) (2009–2010) Handbook of chemistry and physics, 90th edn. CRC Press, Taylor and Francis Group, LLC, Boca Raton
Rabhi A, Kanzari M, Rezig B (2008) Growth and vacuum post-annealing effect on the properties of the new absorber CuSbS2 thin films. Mater Lett 62:3576–3578
Zhou J, Bian G-Q, Zhu Q-Y, Zhang Y, Li C-Y, Dai J (2009) Solvothermal crystal growth of CuSbQ 2 (Q = S, Se) and the correlation between macroscopic morphology and microscopic structure. J Solid State Chem 182:259–264
Rodríguez-Lazcano Y (2001) thin film formed through annealing chemically deposited Sb2S3–CuS thin films. J Cryst Growth 223:399–406
Frumar M, Kala T, Horák J (1973) Growth and some physical properties of semiconducting CuPbSbS3 crystals. J Cryst Growth 20:239–244
Von Edenharter A, Nowacki W, Tokeughi Y (1970) Verfeinerung der Kristallstruktur von Bournonit [(SbS3)2|Cu IV2 PbVIIPbVIII] und von Seligmannit [(AsS3)2|Cu IV2 PbVIIPbVIII]. Z. Zeitschrift für Kristallographie 131:397–417
Luque A, Martí A (2003) Theoretical limits of photovoltaic conversion. In: Luque A, Hegedus S (eds) Handbook of photovoltaic science and engineering. Wiley, London
Würfel P (2005) Physics of solar cells. From principles to new concepts. Wiley, London
Green MA (2006) Third generation photovoltaics. Advanced solar energy conversion. Springer, Berlin
Brown AS, Green MA (2002) Impurity photovoltaic effect: fundamental energy conversion efficiency limit. J Appl Phys 92:1329–1336
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:A1133–A1138
Soler JM, Artacho E, Gale JD, García A, Junquera J, Ordejon P, Sánchez-Portal D, SIESTA code (2002) The SIESTA method for ab initio order-N materials simulation. J Phys Condens Matter 14:2745
Anisimov I, Zaanen J, Andersen OK (1991) Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys Rev B 44:943
Tablero C (2008) Representations of the occupation number matrix on the LDA/GGA + U method. J Phys Condens Matter 20:325205
Tablero C (2009) Effects of the orbital self-interaction in both strongly and weakly correlated systems. J Chem Phys 130:054903
O’Regan DD, Payne MC, Mostofi AA (2011) Subspace representations in Ab initio methods for strongly correlated systems. Phys Rev B 83:245124
Grisolía M, Rozier P, Benoit M (2011) Density functional theory investigations of the structural and electronic properties of Ag2V4O11. Phys Rev B 83:165111
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865
Perdew JP, Burke K, Ernzerhof M (1997) Phys Rev Lett 78:1396
Troullier N, Martins JL (1991) Efficient pseudopotentials for plane-wave calculations. Phys Rev B 43:1993
Kleinman L, Bylander DM (1982) Efficacious form for model pseudopotentials. Phys Rev Lett 48:1425
Bylander DM, Kleinman L (1990) 4f resonances with norm-conserving pseudopotentials. Phys Rev B 41:907
Sankey OF, Niklewski DJ (1989) Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems. Phys Rev B 40:3979
Acknowledgments
This work has been supported by the National Spanish Project MADRID-PV (S2013/MAE-2780).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Tablero, C. The optical properties of CuPbSbS3-bournonite with photovoltaic applications. Theor Chem Acc 135, 126 (2016). https://doi.org/10.1007/s00214-016-1890-0
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00214-016-1890-0