10.26434/chemrxiv.8052218.v2
Henrik Pedersen
Björn Alling
Hans Högberg
Annop Ektarawong
Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations
2019
ChemRxiv
Boron nitride
thin films
stability
DFT
van der Waals corrected
2019-05-21 15:17:51
article
https://chemrxiv.org/articles/Thermodynamic_Stability_of_Hexagonal_and_Rhombohedral_Bn_at_Cvd_Conditions_from_Van_der_Waals_Corrected_First_Principles_Calculations/8052218
Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.