TYC Seminar: Understanding extended defects in energy materials through first-principles calculations and electron microscopy – Keith McKenna, York 

B03 Ricardo LT in Drayton House

TYC Seminar: Modelling grain boundaries and interfaces – Keith McKenna, York  Share on X

Semiconducting materials find diverse applications in areas such as microelectronics, lighting and renewable energy. For energy applications such as photoelectrochemical cells, photovoltaics and themoelectrics significant effort is now focused on the discovery and optimisation of semiconductors to improve performance and materials sustainability. In practice such materials are often polycrystalline with extended defects such as grain boundaries and dislocations playing a decisive role in their properties. For example, grain boundaries in solar absorbers often cause enhanced non-radiative electron-hole recombination reducing the performance of photovoltaic devices. While the role of extended defects on mechanical properties is relatively well understood their impact on electronic and optical properties is far less clear and challenging to probe experimentally.

In this talk, I will present some of our recent work on modelling the structure and properties of extended defects using first principles methods. These investigations are often performed alongside complementary electron microscopy studies, which as we highlight in a recent review paper is an extremely powerful combination [1]. Examples will include titanium dioxide [2-5], formamidinium lead iodide [6,7], antimony selenide [8-10], bournonite and enargite [11].

References

[1] J. Quirk et al, Appl. Phys. Rev. 11, 011308 (2024)
[2] J. Quirk et al, Adv. Theory Simul. 2, 1900157 (2019)
[3] J. Quirk et al, Nano Lett. 21, 9217 (2021)
[4] G. Schusteritsch et al, Nano Lett. 21, 2745 (2021)
[5] J. Debgupta et al, J. Phys. Chem. C 127, 660 (2023)
[6] K. P. McKenna, ACS Energy Letters 3, 2663 (2018)
[7] M. U. Rothmann et al, Adv. Mater. Interfaces 2300249 (2023)
[8] R. E. Williams et al, ACS Appl. Mater. & Inter. 12, 21730 (2020)
[9] K. P. McKenna, Adv. Electron. Mater. 7, 2000908 (2021)
[10] R. A. Lomas-Zapata et al, Phys. Rev. X Energy (in press)
[11] O. M. Rigby et al, J. Appl. Phys. 132, 185001 (2022)

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