Boron nitride nanotubes composed of four- and eight-membered rings

• Published in: Physics letters. A 2019-01, Vol.383 (1), p.76-82
• Main Authors: Li, Fangfang, Lu, Junzhe, Tan, Guiping, Ma, Miaomiao, Wang, Xiaoning, Zhu, Hengjiang
• Format: Article
• Language: English
• Subjects: Boron nitride nanotubes; Four- and eight-membered rings; Stability; Third-generation semiconductors
• ISSN: 0375-9601; 1873-2429
• DOI: 10.1016/j.physleta.2018.09.012

•Boron nitride nanotubes composed of four- and eight-membered rings is simulated and calculated in theory.•The band gap of the four-eight-membered rings BNNTs is 2.530–3.975 eV.•The band gap of four-eight-membered rings BNNTs decreases as the number of walls increases. The properties of boron nitride nanotubes composed of four- and eight-membered rings (referred to as four-eight-membered rings BNNTs) were calculated using density functional theory (DFT). The calculated results show that the band gap of the four-eight-membered rings BNNTs is greatly reduced, down to a range of 2.530–3.975 eV. The band gap decreases as the number of walls increases, not only enabling the allotropes to show semiconductor properties but also to fully meet the third-generation semiconductor band gap requirements, furthermore, the band gap decreases significantly with the number of walls increases.