Electronic Properties of AgBiS₂ Nanocrystal Structure Variations

DOI

10.2991/978-94-6239-717-0_14How to use a DOI?

Keywords

Nanocrystals; AgBiS2; electronic band structure; DFT calculation

Abstract

Today, most of the nanocrystals researched for use in electronic devices, such as solar cells and photodetectors, worldwide include toxic metal elements (Pb, Cd, or Hg) or scarce elements. To replace them with eco-friendly compounds, it is necessary to understand their electronic and optical properties to support their high performance. AgBiS₂, a promising ternary compound for environmental applications, is expected to be utilized in realizing solution-processed solar cells with high performance in terms of conversion efficiency. Same as PbS, AgBiS₂ has a NaCl-type cubic structure, but with two different cations (Ag or Bi). The order of these ions makes a difference in their structural and electronic properties. However, it is challenging to measure the details of the cation order experimentally. Therefore, a computational approach is crucial for investigating nanoscale properties. Here, we performed first-principles calculations using density functional theory (DFT) for one of the AgBiS₂ bulk crystalline structure phases, with a body-centered tetragonal (bct) primitive cell, and compared the results with those of the reported synthesized AgBiS₂ bulk crystal. The computed lattice constants are in close agreement with the experimental value. However, the electronic band structure has a small direct band gap of 0.07 eV, as determined by the PBE functional. In comparison with other phases, it is evident that cation order significantly affects the electronic properties.

Copyright

© 2026 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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TY  - CONF
AU  - Yuta Tanaka
AU  - Fidya Azahro Nur Mawaddah
AU  - Dadan Suhendar
AU  - Satria Zulkarnaen Bisri
PY  - 2026
DA  - 2026/06/25
TI  - Electronic Properties of AgBiS₂ Nanocrystal Structure Variations
BT  - Proceedings of the 19th International Conference on Quality in Research (QiR 2025)
PB  - Atlantis Press
SP  - 190
EP  - 198
SN  - 2352-5401
UR  - https://doi.org/10.2991/978-94-6239-717-0_14
DO  - 10.2991/978-94-6239-717-0_14
ID  - Tanaka2026
ER  -