TY - JOUR
T1 - Schottky barriers at hexagonal boron nitride/metal interfaces
T2 - A first-principles study
AU - Bokdam, Menno
AU - Brocks, G.
AU - Katsnelson, M.I.
AU - Kelly, Paul J.
PY - 2014
Y1 - 2014
N2 - The formation of a Schottky barrier at the interface between a metal and hexagonal boron nitride (h−BN) is studied using density functional theory. For metals whose work functions range from 4.2 to 6.0 eV, we find Schottky barrier heights for holes between 1.2 and 2.3 eV. A central role in determining the Schottky barrier height is played by a potential step of between 0.4 and 1.8 eV that is formed at the metal|h−BN interface and effectively lowers the metal work function. If h−BN is physisorbed, as is the case on fcc Cu, Al, Au, Ag, and Pt(111) substrates, the interface potential step is described well by a universal function that depends only on the distance separating h−BN from the metal surface. The interface potential step is largest when h−BN is chemisorbed, which is the case for hcp Co and Ti (0001) and for fcc Ni and Pd (111) substrates
AB - The formation of a Schottky barrier at the interface between a metal and hexagonal boron nitride (h−BN) is studied using density functional theory. For metals whose work functions range from 4.2 to 6.0 eV, we find Schottky barrier heights for holes between 1.2 and 2.3 eV. A central role in determining the Schottky barrier height is played by a potential step of between 0.4 and 1.8 eV that is formed at the metal|h−BN interface and effectively lowers the metal work function. If h−BN is physisorbed, as is the case on fcc Cu, Al, Au, Ag, and Pt(111) substrates, the interface potential step is described well by a universal function that depends only on the distance separating h−BN from the metal surface. The interface potential step is largest when h−BN is chemisorbed, which is the case for hcp Co and Ti (0001) and for fcc Ni and Pd (111) substrates
U2 - 10.1103/PhysRevB.90.085415
DO - 10.1103/PhysRevB.90.085415
M3 - Article
SN - 1098-0121
VL - 90
SP - 085415/1-085415/11
JO - Physical review B: Condensed matter and materials physics
JF - Physical review B: Condensed matter and materials physics
ER -