Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells

  title={Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells},
  author={Bartomeu Monserrat and Ji-Sang Park and Sunghyun Kim and Aron Walsh},
  journal={arXiv: Materials Science},
The efficiencies of solar cells based on kesterite Cu$_2$ZnSnS$_4$ (CZTS) and Cu$_2$ZnSnSe$_4$ (CZTSe) are limited by a low open-circuit voltage due to high rates of non-radiative electron-hole recombination. To probe the origin of this bottleneck, we calculate the band offset of CZTS(Se) with CdS, confirming a weak spike of 0.1 eV for CZTS/wurtzite-CdS and a strong spike of 0.4 eV for CZTSe/wurtzite-CdS. We also consider the effects of temperature on the band alignment, finding that increasing… 
10 Citations

Figures and Tables from this paper

Effects of cation composition on carrier dynamics and photovoltaic performance in Cu2ZnSnSe4 monocrystal solar cells
Abstract Understanding the relationship of doping density, carrier lifetime, and interface recombination to device performance is critical to designing solar cells with high power conversion
Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing
There is evidence that interface recombination in Cu2ZnSnS4 solar cells contributes to the open-circuit voltage deficit. Our hybrid density functional theory calculations suggest that electron-hole
Highly Anisotropic Thermal Transport in LiCoO2.
It is shown that around room temperature, the thermal conductivity in the hexagonal ab plane of the layered cathode is ~6 times higher than that along the c axis, which has an impact on thermal processes in lithium ion batteries.
Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching
An essential step in the development of a new photovoltaic (PV) technology is choosing appropriate electron and hole extraction layers to make an efficient device. We recently proposed the minerals
Highly Anisotropic Thermal Transport in LiCoO2
LiCoO2 is the prototype cathode in lithium ion batteries. It adopts a crystal structure with alternating Li+ and CoO2- layers along the hexagonal <0001> axis. It is well established that ionic and
Structural, Vibrational, and Electronic Properties of Trigonal Cu2SrSnS4 Photovoltaic Absorber from First-Principles Calculations
In the search for sustainable alternate absorber materials for photovoltaic applications, the family of chalcogenides provide a promising solution. While the most commonly studied Cu2ZnSnS4 based
Kesterite: New Progress Toward Earth-Abundant Thin-Film Photovoltaic
Abstract Among the emerging thin-film photovoltaic (PV) materials formed by earth-abundant and nontoxic elements, the so-called kesterite (Cu2ZnSn(S,Se)4—CZTSSe; Cu2ZnSnS4—CZTS; Cu2ZnSnSe4—CZTSe) has
Impact of Humidity and Temperature on the Stability of the Optical Properties and Structure of MAPbI3, MA0.7FA0.3PbI3 and (FAPbI3)0.95(MAPbBr3)0.05 Perovskite Thin Films
Analysis of RTSE measurements track changes in the complex dielectric function spectra and structure, which indicate variations in stability influenced by the underlying material, preparation method, and perovskite composition.
Atomistic insights into the order–disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations
Kesterite-structured Cu2ZnSnS4 (CZTS) is an earth-abundant and non-toxic semiconductor that is being studied for use as the absorber layer in thin-film solar cells.
Examination of high-throughput hybrid calculations using coarser reciprocal space meshes
Abstract High-throughput density functional theory calculations have been typically performed with reduced accuracy and notable error in the band gap. Here we suggest several approaches to calculate


Direct measurement of band offset at the interface between CdS and Cu2ZnSnS4 using hard X-ray photoelectron spectroscopy
We directly and non-destructively measured the valence band offset at the interface between CdS and Cu2ZnSnS4 (CZTS) using hard X-ray photoelectron spectroscopy (HAXPES), which can measure the
First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications.
  • A. Nagoya, R. Asahi, G. Kresse
  • Materials Science, Medicine
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2011
First-principles calculations of the band offsets between Cu(2)ZnSnS(4) (CZTS) and XS (X = Cd, Zn) are performed, indicating that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers.
Controlling the Band Gap to Improve Open-Circuit Voltage in Metal Chalcogenide based Perovskite Solar Cells
Abstract Both recombination and band-edge shift are important factors for the open-circuit voltage ( V oc ) improvement of metal chalcogenide hole-transport material (HTM) based perovskite solar
Efficiency limitations for wide-band-gap chalcopyrite solar cells
Wide-band-gap chalcopyrite solar cells, most prominently Cu(In,Ga)Se2 (CIGS) with high Ga content, have failed over the past years to achieve conversion efficiencies consistent with those achieved
An experimental and first-principles study on band alignments at interfaces of Cu2ZnSnS4/CdS/ZnO heterojunctions
We investigated band offsets at Cu2ZnSnS4(CZTS)/CdS and CdS/ZnO interfaces in a typical CZTS/CdS/ZnO heterojunction solar cell by combining x-ray photoelectron spectroscopy and optical absorption
Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study
Renormalization of the electronic band gap due to electron-phonon coupling in the tetrahedral semiconductors diamond, silicon, and cubic silicon carbide is studied from first principles. There is a
Structure stability and carrier localization in Cd X ( X = S , S e , Te ) semiconductors
We studied systematically the structural and electronic properties of binary $\mathrm{Cd}X$ $(X=\mathrm{S},$ Se, and Te) semiconductors in both zinc-blende (ZB) and wurtzite (WZ) structures, the band
Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments
The electronic structure, lattice dynamics, and Raman spectra of the kesterite, stannite, and pre-mixed Cu-Au (PMCA) structures of Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) were calculated using
Band slope in CdS layer of ZnO:Ga/CdS/Cu2ZnSnS4 photovoltaic cells revealed by hard X-ray photoelectron spectroscopy
For compound semiconductor photovoltaic cells with a common structure of the window-layer (WL)/buffer-layer (BL)/absorbing-layer (AL), the band slope in BLs, affecting the conversion efficiency, was
Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors
We investigated stability and the electronic structure of extended defects including anti-site domain boundaries and stacking faults in the kesterite-structured semiconductors, Cu$_2$ZnSnS$_4$ (CZTS)