Effect of aluminum addition on the structure and electronic properties of boron nitride
Само за регистроване кориснике
2022
Чланак у часопису (Објављена верзија)
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Приказ свих података о документуАпстракт
The influence of the structure type on the boron nitride (BN) properties such as excellent thermal and chemical stability and super hardness is well known. The effect of aluminum addition on four different structure types of boron nitride (wurtzite, h-BN, sphalerite, and rock salt) and its electronic properties have been investigated in our study. Here we present an ab initio study of the B1-xAlxN solid solutions for (x = 0; 0.125; 0.25; 0.375 and 0.5), and corresponding structure-property relationship. Novel structures have been discovered in new Al-rich boron nitride compounds and some of them indicate AlN-BN layer separation. Electronic properties have been studied in great detail using hybrid B3LYP approximation. Present results suggest great diversity of the electronic properties generated by adding aluminum to boron nitride and that by using these predicted modifications in various investigated AlN-BN compounds, one could obtain fine-tuning of the band gap in boron nitride elec...troceramics.
Кључне речи:
B3LYP / BAlN solid solution / Electronic propertiesИзвор:
Journal of Solid State Chemistry, 2022, 311, 123153-Финансирање / пројекти:
- Ministry of Education, Science and Tech- nological Development of Serbia [No. 1702201]
DOI: 10.1016/j.jssc.2022.123153
ISSN: 0022-4596
WoS: 00080042950001
Scopus: 2-s2.0-85129237431
Колекције
Институција/група
VinčaTY - JOUR AU - Zagorac, Jelena B. AU - Zagorac, Dejan AU - Babić, Biljana AU - Prikhna, Tatiana AU - Matović, Branko PY - 2022 UR - https://vinar.vin.bg.ac.rs/handle/123456789/10249 AB - The influence of the structure type on the boron nitride (BN) properties such as excellent thermal and chemical stability and super hardness is well known. The effect of aluminum addition on four different structure types of boron nitride (wurtzite, h-BN, sphalerite, and rock salt) and its electronic properties have been investigated in our study. Here we present an ab initio study of the B1-xAlxN solid solutions for (x = 0; 0.125; 0.25; 0.375 and 0.5), and corresponding structure-property relationship. Novel structures have been discovered in new Al-rich boron nitride compounds and some of them indicate AlN-BN layer separation. Electronic properties have been studied in great detail using hybrid B3LYP approximation. Present results suggest great diversity of the electronic properties generated by adding aluminum to boron nitride and that by using these predicted modifications in various investigated AlN-BN compounds, one could obtain fine-tuning of the band gap in boron nitride electroceramics. T2 - Journal of Solid State Chemistry T1 - Effect of aluminum addition on the structure and electronic properties of boron nitride VL - 311 SP - 123153 DO - 10.1016/j.jssc.2022.123153 ER -
@article{ author = "Zagorac, Jelena B. and Zagorac, Dejan and Babić, Biljana and Prikhna, Tatiana and Matović, Branko", year = "2022", abstract = "The influence of the structure type on the boron nitride (BN) properties such as excellent thermal and chemical stability and super hardness is well known. The effect of aluminum addition on four different structure types of boron nitride (wurtzite, h-BN, sphalerite, and rock salt) and its electronic properties have been investigated in our study. Here we present an ab initio study of the B1-xAlxN solid solutions for (x = 0; 0.125; 0.25; 0.375 and 0.5), and corresponding structure-property relationship. Novel structures have been discovered in new Al-rich boron nitride compounds and some of them indicate AlN-BN layer separation. Electronic properties have been studied in great detail using hybrid B3LYP approximation. Present results suggest great diversity of the electronic properties generated by adding aluminum to boron nitride and that by using these predicted modifications in various investigated AlN-BN compounds, one could obtain fine-tuning of the band gap in boron nitride electroceramics.", journal = "Journal of Solid State Chemistry", title = "Effect of aluminum addition on the structure and electronic properties of boron nitride", volume = "311", pages = "123153", doi = "10.1016/j.jssc.2022.123153" }
Zagorac, J. B., Zagorac, D., Babić, B., Prikhna, T.,& Matović, B.. (2022). Effect of aluminum addition on the structure and electronic properties of boron nitride. in Journal of Solid State Chemistry, 311, 123153. https://doi.org/10.1016/j.jssc.2022.123153
Zagorac JB, Zagorac D, Babić B, Prikhna T, Matović B. Effect of aluminum addition on the structure and electronic properties of boron nitride. in Journal of Solid State Chemistry. 2022;311:123153. doi:10.1016/j.jssc.2022.123153 .
Zagorac, Jelena B., Zagorac, Dejan, Babić, Biljana, Prikhna, Tatiana, Matović, Branko, "Effect of aluminum addition on the structure and electronic properties of boron nitride" in Journal of Solid State Chemistry, 311 (2022):123153, https://doi.org/10.1016/j.jssc.2022.123153 . .