Author/Authors :
Han، نويسنده , , Dong and Li، نويسنده , , Xian-Bin and Sun، نويسنده , , Y.Y. and Zhang، نويسنده , , S.B. and Xie، نويسنده , , Sheng-Yi and Limpijumnong، نويسنده , , Sukit and Chen، نويسنده , , Zhan-Guo and Sun، نويسنده , , Hong-Bo، نويسنده ,
Abstract :
Hydrogen (H) behavior in crystal boron nitride (BN) has been systematically investigated by first-principles calculation. We find that H prefers to reside in the hexagonal phase (hBN) rather than the cubic phase (cBN). These kinds of H tend to gather to form clusters. In hBN, H can terminate a framework around an impurity-induced sp3 nucleus, thereby suppressing the cBN growth. This explains why there is no significant improvement in the hBN-to-cBN transition after aluminium (Al) doping.
Keywords :
Transition from hBN to cBN , First-principles study , boron nitride , Hydrogen , sp3 Nucleus
