TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Fonović, Matej
AU  - Prikhna, Tatiana
AU  - Matović, Branko
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10399
AB  - Aluminum nitride (AlN) and boron nitride (BN) are well-known ceramic materials with numerous valuable properties, whereas recently there is a growing field of research on the AlN/BN advanced ceramic materials. Here, we present a study on boron-rich AlN, structural and electronic properties, and structure–property relationship. Several AlxB1−xN solid solutions (x = 1, .875, .75, and .625) have been investigated, and structure optimization has been performed for four different structure types: h-BN, wurtzite, sphalerite, and rock salt. First-principles calculations were performed using hybrid B3LYP functional. New modifications and compounds have been predicted as a function of boron concentration in AlN, and especially, interesting phase transitions were found at extreme pressure conditions. Electronic properties and band structures were computed, and the possibility for bandgap tuning has been discovered. The present study, and especially the structure–property relationship, gives new possibilities for bandgap engineering in boron-rich AlN electroceramic materials.
T2  - International Journal of Applied Ceramic Technology
T1  - Novel boron-rich aluminum nitride advanced ceramic materials
VL  - 20
IS  - 1
SP  - 174
EP  - 189
DO  - 10.1111/ijac.14152
ER  - 

@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Fonović, Matej and Prikhna, Tatiana and Matović, Branko",
year = "2023",
abstract = "Aluminum nitride (AlN) and boron nitride (BN) are well-known ceramic materials with numerous valuable properties, whereas recently there is a growing field of research on the AlN/BN advanced ceramic materials. Here, we present a study on boron-rich AlN, structural and electronic properties, and structure–property relationship. Several AlxB1−xN solid solutions (x = 1, .875, .75, and .625) have been investigated, and structure optimization has been performed for four different structure types: h-BN, wurtzite, sphalerite, and rock salt. First-principles calculations were performed using hybrid B3LYP functional. New modifications and compounds have been predicted as a function of boron concentration in AlN, and especially, interesting phase transitions were found at extreme pressure conditions. Electronic properties and band structures were computed, and the possibility for bandgap tuning has been discovered. The present study, and especially the structure–property relationship, gives new possibilities for bandgap engineering in boron-rich AlN electroceramic materials.",
journal = "International Journal of Applied Ceramic Technology",
title = "Novel boron-rich aluminum nitride advanced ceramic materials",
volume = "20",
number = "1",
pages = "174-189",
doi = "10.1111/ijac.14152"
}

Zagorac, D., Zagorac, J. B., Fonović, M., Prikhna, T.,& Matović, B.. (2023). Novel boron-rich aluminum nitride advanced ceramic materials. in International Journal of Applied Ceramic Technology, 20(1), 174-189.
https://doi.org/10.1111/ijac.14152

Zagorac D, Zagorac JB, Fonović M, Prikhna T, Matović B. Novel boron-rich aluminum nitride advanced ceramic materials. in International Journal of Applied Ceramic Technology. 2023;20(1):174-189.
doi:10.1111/ijac.14152 .

Zagorac, Dejan, Zagorac, Jelena B., Fonović, Matej, Prikhna, Tatiana, Matović, Branko, "Novel boron-rich aluminum nitride advanced ceramic materials" in International Journal of Applied Ceramic Technology, 20, no. 1 (2023):174-189,
https://doi.org/10.1111/ijac.14152 . .