Find in Library

Using first-principles calculations within the framework of density-functional theory, we studied the modulation effect of hydrogen/fluorine chemical decoration on the surface work function of BN sheets. We found that the difference in the work function (ΔWBN) between two surfaces of the chair structure varies with the different decoration. Geometric distortion and chemical effects cause opposite modulation effects, and the chemical effect plays a leading role by inducing charge redistribution in the system.