Ab Initio Study of Phase Transition of Boron Nitride between Zinc-blende and Rhombohedral Structures

摘要

Boron nitride has polymorphs such as zinc-blende (c-BN), wurtzite (w-BN), rhombohedral (r-BN), and graphitelike (h-BN) forms. We simulate the direct conversion of r-BN to c-BN through electronic excitation. In our calculation, the conversion is made possible by increasing the hole concentration to over 0.06/atom. This conversion should be experimentally possible by hole-doping via an electric double layer transistor (EDLT) or capacitor.