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Title: Sustainable p-type copper selenide solar material with ultra-large absorption coefficient

Journal Article · · Chemical Science
DOI:https://doi.org/10.1039/C8SC00873F· OSTI ID:1439769

Earth-abundant solar absorber materials with large optical absorption coefficients in the visible enable the fabrication of low-cost high-efficiency single and multi-junction thin-film solar cells. Here, we report a new p-type semiconductor, Cu4TiSe4 (CTSe), featuring indirect (1.15 eV) and direct (1.34 eV) band gaps in the optimal range for solar absorber materials. CTSe crystallizes in a new noncentrosymmetric cubic structure (space group F$$\bar{4}$$3c) in which CuSe4 tetrahedra share edges and corners to form octahedral anionic clusters, [Cu4Se4]4-, which in turn share corners to build the three-dimensional framework, with Ti4+ ions located at tetrahedral interstices within the channels. The unique crystal structure and the Ti 3d orbital character of the conduction band of CTSe give rise to near-optimal band gap values and ultra-large absorption coefficients (larger than 105 cm-1) throughout the visible range, which are promising for scalable low-cost high-efficiency CTSe-based thin-film solar cells.

Research Organization:
Univ. of Michigan, Ann Arbor, MI (United States); Univ. of California, Riverside, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0008574; AC02-05CH11231
OSTI ID:
1439769
Alternate ID(s):
OSTI ID: 1505219
Journal Information:
Chemical Science, Journal Name: Chemical Science Vol. 9 Journal Issue: 24; ISSN 2041-6520
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United Kingdom
Language:
English
Citation Metrics:
Cited by: 17 works
Citation information provided by
Web of Science

References (50)

Generalized Gradient Approximation Made Simple journal October 1996
Metal-halide perovskites for photovoltaic and light-emitting devices journal May 2015
Cu 2 ZnSnSe 4 Thin-Film Solar Cells by Thermal Co-evaporation with 11.6% Efficiency and Improved Minority Carrier Diffusion Length journal December 2014
Low-temperature processed meso-superstructured to thin-film perovskite solar cells journal January 2013
Projector augmented-wave method journal December 1994
Lattice instabilities in metallic elements journal June 2012
wannier90: A tool for obtaining maximally-localised Wannier functions journal May 2008
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors journal May 1998
Interface engineering of highly efficient perovskite solar cells journal July 2014
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Structural investigation of the Cu2Se–In2Se3–Ga2Se3 phase diagram, X-ray photoemission and optical properties of the Cu1−z(In0.5Ga0.5)1+z/3Se2 compounds journal October 2010
Effect of annealing on conversion efficiency of nanostructured CdS/CuInSe2 heterojunction thin film solar cell prepared by chemical ion exchange route at room temperature journal September 2012
High-Efficiency Solar Cell with Earth-Abundant Liquid-Processed Absorber journal May 2010
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal June 2006
Optical Properties and Electronic Structure of Amorphous Germanium journal January 1966
Ab initiomolecular dynamics for liquid metals journal January 1993
An Ultrathin, Smooth, and Low-Loss Al-Doped Ag Film and Its Application as a Transparent Electrode in Organic Photovoltaics journal June 2014
Crystal structure determination of the TiSe2-based misfit layer compound (LaSe)1.20(TiSe2)2 journal August 1997
Electronic and Optical Properties of Nanoporous Silicon for Solar-Cell Applications journal January 2015
Tabulated values of the Shockley–Queisser limit for single junction solar cells journal June 2016
High-efficiency crystalline silicon solar cells: status and perspectives journal January 2016
Achievement of More Than 25% Conversion Efficiency With Crystalline Silicon Heterojunction Solar Cell journal November 2014
Device Characteristics of CZTSSe Thin-Film Solar Cells with 12.6% Efficiency journal November 2013
Structural analysis of CuInSe2 and CuIn3Se5 at different temperatures with synchrotron radiation journal September 2003
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
The internal stability of an elastic solid journal December 2000
New world record efficiency for Cu(In,Ga)Se2 thin-film solar cells beyond 20% journal January 2011
Influence of the exchange screening parameter on the performance of screened hybrid functionals journal December 2006
Refractive index and extinction coefficient of CH_3NH_3PbI_3 studied by spectroscopic ellipsometry journal December 2014
Special points for Brillouin-zone integrations journal June 1976
Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds journal February 1993
18% Efficiency Cd-Free Cu(In, Ga)Se2 Thin-Film Solar Cells Fabricated Using Chemical Bath Deposition (CBD)-ZnS Buffer Layers journal February 2002
Development of CZTS-based thin film solar cells journal February 2009
First principles phonon calculations in materials science journal November 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Electrical and optical properties of CuZnSnS thin films prepared by rf magnetron sputtering process journal January 2003
Crystal structure refinement with SHELXL journal January 2015
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Dielectric function of Cu(In, Ga)Se 2 -based polycrystalline materials journal February 2013
Optical properties of GaAs journal March 2013
Efficient planar heterojunction perovskite solar cells by vapour deposition journal September 2013
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites journal October 2012
Electron-Hole Excitations in Semiconductors and Insulators journal September 1998
Defect Engineering in Multinary Earth-Abundant Chalcogenide Photovoltaic Materials journal January 2017
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells journal March 1961
Lead-free solid-state organic–inorganic halide perovskite solar cells journal May 2014
Survey of methods to characterize thin absorbing films with Spectroscopic Ellipsometry journal September 2008
The Crystal Structure of Sulvanite, Cu3VS4 journal October 1933
Classification of Lattice Defects in the Kesterite Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 Earth-Abundant Solar Cell Absorbers journal February 2013
Implementation and performance of the frequency-dependent G W method within the PAW framework journal July 2006

Figures / Tables (5)