High-Throughput Screening of Dense Boron Nitride Structures from Structural Templates

Considerable effort has been devoted to searching for high-performance boron nitride (BN) structures due to their promising applications competing with diamond. However, this search remains a significant challenge due to the exceedingly complex energy landscape of BN. Considering that most BN structures have a structure analogous to that of carbon, such as cubic BN to diamond, hexagonal BN to graphite, and that far more carbon allotropes than BN structures have been reported, we here collected 732 literature-reported carbon allotropes as structural templates to direct the discovery of BN structures. First-principles calculations indicate that 171 BN structures constructed from the carbon templates are mechanically stable, among which 139 are newly found and 32 have been reported. A literature survey shows that the number of known mechanically stable BN structures has more than tripled, indicating that our template-directed search dramatically extends the family of BN structures. Most interestingly, 15 mechanically and thermodynamically stable BN structures have a density higher than c-BN, and 13 of them are newly found, including the stiffest and strongest BN structures. Finally, the mechanisms and possible synthesis of high-performance BN structures are discussed.