Skip to main content

Thank you for visiting You are using a browser version with limited support for CSS. To obtain the best experience, we recommend you use a more up to date browser (or turn off compatibility mode in Internet Explorer). In the meantime, to ensure continued support, we are displaying the site without styles and JavaScript.

Titanium-carbide MXenes for work function and interface engineering in perovskite solar cells

An Author Correction to this article was published on 14 October 2019

This article has been updated


To improve the efficiency of perovskite solar cells, careful device design and tailored interface engineering are needed to enhance optoelectronic properties and the charge extraction process at the selective electrodes. Here, we use two-dimensional transition metal carbides (MXene Ti3C2Tx) with various termination groups (Tx) to tune the work function (WF) of the perovskite absorber and the TiO2 electron transport layer (ETL), and to engineer the perovskite/ETL interface. Ultraviolet photoemission spectroscopy measurements and density functional theory calculations show that the addition of Ti3C2Tx to halide perovskite and TiO2 layers permits the tuning of the materials’ WFs without affecting other electronic properties. Moreover, the dipole induced by the Ti3C2Tx at the perovskite/ETL interface can be used to change the band alignment between these layers. The combined action of WF tuning and interface engineering can lead to substantial performance improvements in MXene-modified perovskite solar cells, as shown by the 26% increase of power conversion efficiency and hysteresis reduction with respect to reference cells without MXene.

This is a preview of subscription content, access via your institution

Relevant articles

Open Access articles citing this article.

Access options

Rent or buy this article

Prices vary by article type



Prices may be subject to local taxes which are calculated during checkout

Fig. 1: Characterization of Ti3C2Tx MXene.
Fig. 2: UPS curves of pristine and MXene-doped perovskite films.
Fig. 3: DFT calculation of the MAPbI3/MXene structure.
Fig. 4: Photovoltaic parameter statistics for the investigated PSCs.
Fig. 5: Band profiles of PSCs with and without MXene as obtained by physical simulation modelling.

Data availability

The experimental data that support the findings of this study are available from the corresponding author upon reasonable request.

Code availability

The Quantum Espresso scripts for DFT calculation and TiberCad scripts for device simulations that support the findings of this study are available from the corresponding authors upon reasonable request.

Change history

  • 14 October 2019

    An amendment to this paper has been published and can be accessed via a link at the top of the paper.


  1. Cai, M. et al. Cost-performance analysis of perovskite solar modules. Adv. Sci. 4, 1600269 (2016).

    Article  CAS  Google Scholar 

  2. Hussain, I. et al. Functional materials, device architecture, and flexibility of perovskite solar cell. Emergent Mater. 1, 133–154 (2018).

    Article  Google Scholar 

  3. Kim, H.-S., Hagfeldt, A. & Park, N.-G. Morphological and compositional progress in halide perovskite solar cells. Chem. Commun. 55, 1192–1200 (2019).

    Article  CAS  Google Scholar 

  4. Ameen, S., Akhtar, M. S., Shin, H.-S. & Nazeeruddin, M. K. Charge-transporting materials for perovskite solar cells. Adv. Inorg. Chem 72, 185–246 (2018).

    Article  CAS  Google Scholar 

  5. Fakharuddin, A. et al. Perovskite-polymer blends influencing microstructures, nonradiative recombination pathways, and photovoltaic performance of perovskite solar cells. ACS Appl. Mater. Interfaces 10, 42542–42551 (2018).

    Article  CAS  Google Scholar 

  6. Mingorance, A. et al. Interfacial engineering of metal oxides for highly stable halide perovskite solar cells. Adv. Mater. Interfaces 1800367, 1–10 (2018).

    Google Scholar 

  7. You, P., Tang, G. & Yan, F. Two-dimensional materials in perovskite solar cells. Mater. Today Energy 11, 128–158 (2019).

    Article  Google Scholar 

  8. Li, T. et al. Additive engineering for highly efficient organic-inorganic halide perovskite solar cells: recent advances and perspectives. J. Mater. Chem. A 5, 12602–12652 (2017).

    Article  CAS  Google Scholar 

  9. Chen, K., Schünemann, S., Song, S. & Tüysüz, H. Structural effects on optoelectronic properties of halide perovskites. Chem. Soc. Rev. 47, 7045–7077 (2018).

    Article  CAS  Google Scholar 

  10. Yang, S., Fu, W., Zhang, Z., Chen, H. & Li, C. Z. Recent advances in perovskite solar cells: efficiency, stability and lead-free perovskite. J. Mater. Chem. A 5, 11462–11482 (2017).

    Article  CAS  Google Scholar 

  11. Isabelli, F. et al. Solvent systems for industrial-scale processing of Spiro-OMeTAD hole transport layer in perovskite solar cells. ACS Appl. Energy Mater. 1, 6056–6063 (2018).

    Article  CAS  Google Scholar 

  12. Wang, Z. K. & Liao, L. S. Doped charge-transporting layers in planar perovskite solar cells. Adv. Opt. Mater. 6, 1–13 (2018).

    Google Scholar 

  13. Courtier, N. E., Cave, J. M., Foster, J. M., Walker, A. B. & Richardson, G. How transport layer properties affect perovskite solar cell performance: insights from a coupled charge transport/ion migration model. Energy Environ. Sci. 12, 396–409 (2019).

    Article  CAS  Google Scholar 

  14. Fakharuddin, A., Schmidt-Mende, L., Garcia-Belmonte, G., Jose, R. & Mora-Sero, I. Interfaces in perovskite solar cells. Adv. Electron. Mater 7, 1–44 (2017).

    Google Scholar 

  15. Wang, S., Sakurai, T., Wen, W. & Qi, Y. Energy level alignment at interfaces in metal halide perovskite solar cells. Adv. Mater. Interfaces 5, 1–30 (2018).

    Google Scholar 

  16. Saidaminov, M. I. et al. Suppression of atomic vacancies via incorporation of isovalent small ions to increase the stability of halide perovskite solar cells in ambient air. Nat. Energy 3, 648–654 (2018).

    Article  CAS  Google Scholar 

  17. Lee, I., Yun, J. H., Son, H. J. & Kim, T. S. Accelerated degradation due to weakened adhesion from Li-TFSI additives in perovskite solar cells. ACS Appl. Mater. Interfaces 9, 7029–7035 (2017).

    Article  CAS  Google Scholar 

  18. Agresti, A. et al. Graphene interface engineering for perovskite solar modules: 12.6% power conversion efficiency over 50 cm2 active area. ACS Energy Lett. 2, 279–287 (2017).

    Article  CAS  Google Scholar 

  19. Petridis, C., Kakavelakis, G. & Kymakis, E. Renaissance of graphene-related materials in photovoltaics due to the emergence of metal halide perovskite solar cells. Energy Environ. Sci. 11, 1030–1061 (2018).

    Article  CAS  Google Scholar 

  20. Taheri, B. et al. Graphene-engineered automated sprayed mesoscopic structure for perovskite device scaling-up. 2D Mater. 5, 045034 (2018).

  21. Arora, N. et al. Perovskite solar cells with CuSCN hole extraction layers yield stabilized efficiencies greater than 20%. Science 358, 768–771 (2017).

    Article  CAS  Google Scholar 

  22. Konios, D. et al. Highly efficient organic photovoltaic devices utilizing work-function tuned graphene oxide derivatives as the anode and cathode charge extraction layers. J. Mater. Chem. A 4, 1612–1623 (2016).

    Article  CAS  Google Scholar 

  23. Agresti, A. et al. Efficiency and stability enhancement in perovskite solar cells by inserting lithium-neutralized graphene oxide as electron transporting layer. Adv. Funct. Mater. 26, 2686–2694 (2016).

    Article  CAS  Google Scholar 

  24. Agresti, A. et al. Two-dimensional (2D) material interface engineering for efficient perovskite large-area modules. ACS Energy Lett. 4, 1862–1871 (2019).

    Article  CAS  Google Scholar 

  25. Najafi, L. et al. MoS2 quantum dot/graphene hybrids for advanced interface engineering of a CHNH3PbI3 perovskite solar cell with an efficiency of over 20%. ACS Nano 12, 10736–10754 (2018).

    Article  CAS  Google Scholar 

  26. Hantanasirisakul, K. & Gogotsi, Y. Electronic and optical properties of 2D transition metal carbides and nitrides (MXenes). Adv. Mater. 1804779, 1–30 (2018).

    Google Scholar 

  27. Naguib, M., Mochalin, V. N., Barsoum, M. W. & Gogotsi, Y. 25th anniversary article: MXenes: a new family of two-dimensional materials. Adv. Mater. 26, 992–1005 (2013).

    Article  CAS  Google Scholar 

  28. Zhang, C. J. et al. Transparent, flexible, and conductive 2D titanium carbide (MXene) films with high volumetric capacitance. Adv. Mater. 29, 1–9 (2017).

    Google Scholar 

  29. Lipatov, A. et al. Elastic properties of 2D Ti3C2Tx MXene monolayers and bilayers. Sci. Adv. 4, eaat0491 (2018).

    Article  CAS  Google Scholar 

  30. Akuzum, B. et al. Rheological characteristics of 2D titanium carbide (MXene) dispersions: a guide for processing MXenes. ACS Nano 12, 2685–2694 (2018).

    Article  CAS  Google Scholar 

  31. Khazaei, M., Ranibar, A., Arai, M., Sasaki, T. & Yunoki, S. Electronic properties and application of MXenes: a theoretical review. J. Mater. Chem. C. 5, 2488–2503 (2017).

    Article  CAS  Google Scholar 

  32. Khazaei, M. et al. OH-terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials. Phys. Rev. B. 92, 1–10 (2015).

    Article  CAS  Google Scholar 

  33. Hu, T. et al. Chemical origin of termination-functionalized MXenes: Ti3C2T2 as a case study. J. Phys. Chem. C 121, 19254–19261 (2017).

    Article  CAS  Google Scholar 

  34. Liu, Y., Xiao, H. & Goddard, W. A. Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes. J. Am. Chem. Soc. 138, 15853–15856 (2016).

    Article  CAS  Google Scholar 

  35. Schultz, T. et al. Surface termination dependent work function and electronic properties of Ti3C2Tx MXene. Chem. Mater. (2019).

  36. Yu, Z. et al. MXenes with tunable work functions and their application as electron- and hole-transport materials in non-fullerene organic solar cells.J. Mater. Chem. A. 7, 11160–11169 (2019).

    Article  CAS  Google Scholar 

  37. Fu, H. C. et al. MXene-contacted silicon solar cells with 11.5% efficiency. Adv. Energy Mater. 1900180, 1–9 (2019).

    Google Scholar 

  38. Dall’Agnese, C., Dall’Agnese, Y., Anasori, B., Sugimoto, W. & Mori, S. Oxidized Ti3C2 MXene nanosheets for dye-sensitized solar cells. New J. Chem. 42, 16446–16450 (2018).

    Article  Google Scholar 

  39. Guo, Z. et al. High electrical conductivity 2D MXene serves as additive of perovskite for efficient solar cells. Small 1802738, 1–8 (2018).

    Google Scholar 

  40. Yang, L. et al. SnO2-Ti3C2 MXene electron transport layers for perovskite solar cells. J. Mater. Chem. A. 7, 5635–5642 (2019).

    Article  CAS  Google Scholar 

  41. Peng, C. et al. High efficiency photocatalytic hydrogen production over ternary Cu/TiO2@Ti3C2T2 enabled by low-work-function 2D titanium carbide. Nano Energy 53, 97–107 (2018).

    Article  CAS  Google Scholar 

  42. Deng, W. et al. All-sprayed-processable, large-area, and flexible perovskite/MXene-based photodetector arrays for photocommunication. Adv. Opt. Mater. 1801521, 1–9 (2019).

    Google Scholar 

  43. Philippe, B. et al. Valence level character in a mixed perovskite material and determination of the valence band maximum from photoelectron spectroscopy: variation with photon energy. J. Phys. Chem. C. 121, 26655–26666 (2017).

    Article  CAS  Google Scholar 

  44. Ahn, N. et al. Trapped charge-driven degradation of perovskite solar cells. Nat. Commun. 7, 1–9 (2016).

    Article  CAS  Google Scholar 

  45. Auf Der Maur, M. et al. The multiscale paradigm in electronic device simulation.IEEE Trans. Electron Devices 58, 1425–1432 (2011).

    Article  Google Scholar 

  46. Deepa, M. et al. Cesium power: low Cs+ levels impart stability to perovskite solar cells. Phys. Chem. Chem. Phys. 19, 4069–4077 (2017).

    Article  CAS  Google Scholar 

  47. Sarycheva, A. et al. Two-dimensional titanium carbide (MXene) as surface-enhanced Raman scattering substrate. J. Phys. Chem. C. 121, 19983–19988 (2017).

    Article  CAS  Google Scholar 

  48. Chaudhuri, K. et al. Highly broadband absorber using plasmonic titanium carbide (MXene). ACS Photonics 5, 1115–1122 (2018).

    Article  CAS  Google Scholar 

  49. Alhabeb, M. et al. Guidelines for synthesis and processing of two-dimensional titanium carbide (Ti3C2Tx MXene). Chem. Mater. 29, 7633–7644 (2017).

    Article  CAS  Google Scholar 

  50. Ghidiu, M., Lukatskaya, M. R., Zhao, M.-Q., Gogotsi, Y. & Barsoum, M. W. Conductive two-dimensional titanium carbide ‘clay’ with high volumetric capacitance. Nature 516, 78–81 (2014).

    Article  CAS  Google Scholar 

Download references


A.D.C. and D.S. gratefully acknowledge the financial support from the Ministry of Education and Science of the Russian Federation in the framework of MegaGrant (no. 075-15-2019-872 (14.Y26.31.0027/074-02-2018-327)). A.A. and S.P. gratefully acknowledge funding from the European Union’s Horizon 2020 Research and Innovation Program (grant agreement no. 785219-GrapheneCore2).

Author information

Authors and Affiliations



A. Pazniak, A.D.C., D.S. and D.V.K. conceived the work. A.A. and S.P. performed the experiments on solar cells and the electro-optical characterizations. A. Pazniak produced and characterized the MXenes. A.D.V., D.R., A. Pecchia and M.A. performed the theoretical simulations. R.L. and A.L. performed UPS. A.D.C. coordinated the research activity. The manuscript was written with contributions from all the authors. All the authors approved the final version of the manuscript.

Corresponding author

Correspondence to A. Di Carlo.

Ethics declarations

Competing interests

The authors declare no competing interests.

Additional information

Publisher’s note: Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Supplementary information

Supplementary Information

Supplementary Figs. 1–25, Table 1, acknowledgements and Refs. 1–30.

Reporting Summary

Rights and permissions

Reprints and Permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Agresti, A., Pazniak, A., Pescetelli, S. et al. Titanium-carbide MXenes for work function and interface engineering in perovskite solar cells. Nat. Mater. 18, 1228–1234 (2019).

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI:

This article is cited by


Quick links

Nature Briefing

Sign up for the Nature Briefing newsletter — what matters in science, free to your inbox daily.

Get the most important science stories of the day, free in your inbox. Sign up for Nature Briefing