@article{75cda03eee4b47789296369a9b317f83,
title = "The role of quantum confinement in the formation of Schottky barriers in Pb-Si interfaces",
abstract = "Schottky barriers form when semiconductors are in contact with metal overlayers establishing a common Fermi level. Few theoretical studies of these materials exist as electronic structure calculations are computationally intensive for mismatched interfaces. We explicitly model a Pb(111) film on a Si(111) substrate. For thick Pb overlayers, we find a bulk regime where the Fermi level is pinned. For thin film regimes (less than five overlayers), structural relaxations dominate the interfacial energy as charge transfer is suppressed by quantum confinement. In this case, the Schottky barrier height follows the trend of the metal work function.",
keywords = "A. Nanostructures, A. Quantum wells, A. Surfaces and interfaces, D. Electronic structure",
author = "Chan, {Tzu Liang} and Jaime Souto-Casares and Chelikowsky, {James R.} and Ho, {Kai Ming} and Wang, {Cai Zhuang} and Zhang, {S. B.}",
note = "Funding Information: Work at Texas was supported by the Department of Energy for work on nanostructures from Grant DE-FG02-06ER46286 . We also wish to acknowledge support provided by the Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences under Award no. DESC0008877 on algorithms. Work at Rensselaer Polytechnic Institute was supported by the U.S. Department of Energy under Contract no. DE-SC0002623 and Computational Materials Science Network (CMSN). ZW and KMH wish to acknowledge support from Ames Laboratory, which is operated for the U.S. Department of Energy by Iowa State University under Contract no. DE-AC02-07CH11358. Work at Ames Laboratory was supported by the Director for Energy Research, Office of Basic Energy Sciences, Division of Material Science and Engineering. Computational resources were provided in part by the National Energy Research Scientific Computing Center (NERSC), the Texas Advanced Computing Center (TACC), the Computational Center for Nanotechnology Innovations (CCNI), and the High Performance Cluster Computing Center (HPCCC) at Hong Kong Baptist University.",
year = "2015",
month = jun,
day = "11",
doi = "10.1016/j.ssc.2015.05.014",
language = "English",
volume = "217",
pages = "43--46",
journal = "Solid State Communications",
issn = "0038-1098",
publisher = "Elsevier Ltd.",
}