First Principle Calculations for Silver Halides AgBr, AgCl, and AgF

Keywords: Density functional theory, Generalized gradient approximation, Silver halides, Density of states


Density functional theory (DFT) coupled with ) method are carried out to calculate the electronic structures of AgX (X; Br, Cl, and F). The effect of hybridizing between 4d orbital of Ag element and the p orbitals of the X in the valence band plays a very important role in the total density of states configuration. The electronic structure has been studied and all results were compared with the experimental and theoretical values. The importance of this work is that there is insufficient studies of silver halides corresponding the great importance of these compounds. Almost all the results were consistent with the previous studies mentioned here. We found the band gap of AgX to be 2.343 eV, 2.553 eV, and 1.677 eV for AgBr, AgCl, and AgF respectively which are in good agreement with the experimental results.    



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Author Biography

Akram H. Taha, Department of Physics, Faculty of Science and Health, Koya University, Kurdistan Region - F.R. Iraq

Akram Hashim Taha is an Assistant Prof. at the Department of Physics, Faculty of Science and Health, Koya University. He got the B.Sc. degree in 1982 from Salahaddin University, the M.Sc. degree in 1992 from Yarmouk University and the Ph.D. degree in 2013 from Baghdad University. His research interests are in solid state physics, material science and computational physics. Dr. Akram is a member of Kurdistan Physical Society.


Bassani, F., Knox, R.S. and Fowler, W.B., 1965. Band structure and electronic properties of AgCl and AgBr, Physical Review Journals Archive, 137, pp.1217-1224.

Becke, A.D., 1988. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A, 38, p.3098.

Calzaferri, G., Brühwiler, D., Glaus, S., Schürch, D., Currao, A. and Leiggener, C., 2001. Quantum-sized silver, silver chloride and silver sulfide clusters. Quantum-sized silver, silver chloride and silver sulfide clusters, Journal of Imaging Science and Technology, 45, pp.331-339.

Carlos, F., Nogueira, F. and Marques, M.A.L., 2003. A Primer in Density Functional Theory, Springer, Heidelberg Changhua, A., Shutao, W., Yugang, S., Qinhui, Z., Jun, Z., Chenyu, W., and Jiye, F., 2016. Plasmonic silver incorporated silver halides for efficient photochatalysts. Journal of Materials Chemistry A, 4(12), pp.4336-4352.

Glaus, S. and Calzaferri, G., 2003. The band structures of the silver halides AgF, AgCl, and AgBr: A comparative study. Photochemical and Photobiological Sciences, 2, pp.398-401.

Glaus, S. and Galzaferri. G., 1999. Silver chloride clusters and surface states. The Journal of Physical Chemistry B, 103, pp.5622-5630.

Gordienko, A.B., Zhuravlev, Y.N. and Poplavnoi, A.S., 1991. Electronic structure of AgCl, AgBr, and AgI. Physica Status Solidi (b), 168, pp.149-156.

Hohenberg, P. and Kohn, W., 1964, Inhomogeneous electron gas. Physical Review Journals Archive, 136, p.B864.

James, T.H., 1977. The Theory of Photographic Process, 4th ed. Macmillan, NewYork. Jonathan, S., Mario, R. Marques, S.B. and Marques, A.A.L., 2019. Recent advances and applications of machine learning in solid state materials science. Computational Materials, 5, p.83.

Kirchhoff, F., Honender, J.M. and Gilan, M.J., 1994. Energetic and electronic structure of silver chloride. Physical Review B, 49, p.17420.

Kohn, W. and Sham, L.J., 1965. Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133.

Lanz, M., Schürch, D. and Calzaferri, G. 1999. Photocatalytic oxidation of water to O2 on AgCl-coated electrodes. Journal of Photochemistry and Photobiology A: Chemistry, 120, pp.105-117.

Masahiro, K., Omata, H., Ishihara, M., Hanslin, S.O., Mizumaki, M., Kawamura, N., Osawa, H., Suzuki, M., Mio, K., Sekiguchi, H. and Sasaki, Y.C., 2021. Tilting and rotational motion of silver halide crystal with diffracted x-ray blinking. Scientific Reports, 11, p.4097.

Milton, A. and Stegun, I.A., 1964, Handbook of Mathematical Functions with Formulas, Graphs, and Mathematical Tables, National Bureau of Standards, Washington, DC. Onwuagba, B.N., 1996. The electronics structure of AgF, AgCl, and AgBr. Solid State Communications, 97(4), pp.267-271.

Harrison, P., 2011, Quantum Wells, Wires and Dots: Theoretical and Computational Physics of Semiconductor Nanostructures, third edition, John wiley & sons, LTD. Perdew, J.P., Burke, K. and Ernzerhof, M., 1996. Generalized gradient approximation made simple. Physical Review Letters, 77, p.3805.

Prachi, T., Pankaj, R., Paradeep, S., Abhinandan, K., Aftab, A., Abdullah, M., 2020. Exploring recent advances in silver halides and graphitic carbon nitridebased photocatalyst for energy and environmental applications. The Arabian Journal of Chemistry, 13(11), pp.8271-8300.

Sasithac, A., Kowsalya, D., and Yugang, S., 2017. Ternary silver halides nanocrystals. Accounts of Chemical Research, 50(7), pp.1754-1761.

Scop, P.M., 1965. Band structure of silver chloride and silver bromide. Physical Review Journals Archive, 139, pp.934-940.

Stephan, G. and Calzaferri, G., 2003. The band structures of the silver halides AgF, AgCl, and AgBr, A comparative study. Photochemical and Photobiological Sciences, 2, pp.398-401.

Tejada, J., Shevchik, N.J., Braun, W., Goldmann, A. and Cardona, M., 1975. Valence bands of AgCl and AgBr: UV photoemission and theory. Physical Review B, 12, p.1557.

Victora, R.H., 1997. Calculated electronic structure of silver halide crystals. Physical Review B, 56(8), 4417.

Wolan, J.T. and Hoflund, G.B., 1998. Surface characterization study of AgF and AgF2 powder using XPS and ISS. Applied Surface Science, 125, pp.251-258.

How to Cite
Taha, A. H. (2021) “First Principle Calculations for Silver Halides AgBr, AgCl, and AgF”, ARO-THE SCIENTIFIC JOURNAL OF KOYA UNIVERSITY, 9(2), pp. 71-75. doi: 10.14500/aro.10874.