Assessing the electronic and optical properties of lanthanum diselenide: a computational study

Abstract

The lanthanide polychalcogenides are a diverse family of compounds with numerous tuneable properties, but only recently has stoichiometric LaSe2 been proposed as a hole transport material. Clarification over its electronic, optical and transport properties is necessary for its future development as a functional material – in this work, we perform hybrid density functional theory calculations to examine and assess these properties. We find that LaSe2 has strongly anisotropic hole transport properties due to the valence band maximum comprising π antibonding interactions in Se–Se dimers, and a resultant two order of magnitude difference in predicted mobilities between in- and out-of-plane directions. An indirect gap together with forbidden electronic transitions is predicted to lead to a delayed onset of optical absorption, making LaSe2 a strong candidate for an IR-transparent hole conducting material.

Graphical abstract: Assessing the electronic and optical properties of lanthanum diselenide: a computational study

Supplementary files

Article information

Article type
Paper
Submitted
08 Aug 2023
Accepted
16 Apr 2024
First published
17 Apr 2024
This article is Open Access
Creative Commons BY-NC license

J. Mater. Chem. C, 2024, Advance Article

Assessing the electronic and optical properties of lanthanum diselenide: a computational study

L. Huo and C. N. Savory, J. Mater. Chem. C, 2024, Advance Article , DOI: 10.1039/D3TC02833J

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