@article{c57722c5732d4a1a892bf9150f4c43b7,
title = "Ionization of a P-doped Si(111) nanofilm using two-dimensional periodic boundary conditions",
abstract = "We examine the ionization of a P dopant in a Si(111) nanofilm using first-principles electronic structure calculations with 2D periodic boundary conditions. The electrostatic divergence of a charged periodic system is resolved by defining an electrostatic reference potential along the confined direction. After ionization, there is an overall electrostatic potential drop of the system. A nanofilm with larger periodicity can reduce the potential drop by screening the P ion, and leads to a smaller ionization energy. We compare the ionization energy calculated for the P-doped Si nanofilm with a P-doped Si nanocrystal and a P-doped Si(110) nanowire. As dimensionality decreases, quantum confinement tends to lower the ionization energy by raising the defect level. However, lower dimensionality also reduces screening after P ionization. This leads to a larger electrostatic potential drop and offsets the effect of quantum confinement on the ionization energy.",
author = "CHAN, {Anthony T L} and Lee, {Alex J.} and Chelikowsky, {James R.}",
note = "A.J.L. and J.R.C. would like to acknowledge partial support from the U.S. Department of Energy (DoE) for work on nanostructures from grant DE-FG02-06ER46286, and support provided by the Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. DoE, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences under Award No. DE-SC0008877 on algorithms. Computational resources are provided in part by the National Energy Research Scientific Computing Center (NERSC) and the Texas Advanced Computing Center (TACC). TLC acknowledges financial support from Hong Kong Baptist University under grant FRG2/13-14/034, and computational resources provided by the High Performance Cluster Computing Center (HPCCC) at Hong Kong Baptist University, which receives funding from the Research Grants Council, University Grants Committee of the HKSAR, and the Hong Kong Baptist University. ",
year = "2015",
month = jun,
day = "25",
doi = "10.1103/PhysRevB.91.235445",
language = "English",
volume = "91",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "23",
}