TY - JOUR
T1 - Energetics of hexagonal boron nitride nanostructures
T2 - Edge dependence and truncation effects
AU - Fu, Xiaoxiao
AU - Zhang, Ruiqin
PY - 2017/5/28
Y1 - 2017/5/28
N2 - The energetics and morphology of pristine hexagonal boron nitride (h-BN) nanosheets are investigated based on a self-consistent-charge density functional tight binding (SCC-DFTB) method. An energy decomposition ansatz based on dangling bond counting is proposed for analysing the energetics of triangular h-BN nanosheets. An unambiguous order of the edge energy of several kinds of edges is obtained: N-terminated zigzag edges have the least energy, armchair edges with alternating B and N atoms have more energy and B-terminated zigzag edges have the most energy. Besides, rhombic h-BN nanosheets with truncated edges are proved to be energetically preferable, consistent with the experimental observation of truncated triangular domains. However, only when the truncation is moderate does it play a favourable role in the energetic stability of h-BN nanosheets. Furthermore, the ratio of the number of B-N bonds on the edges to the number of those in the interior can be a predictor of the energetic stability of a nanosheet. Our calculations provide a rough but clear demonstration of the relationship between the energetic stability and the morphology of monolayer h-BN nanosheets.
AB - The energetics and morphology of pristine hexagonal boron nitride (h-BN) nanosheets are investigated based on a self-consistent-charge density functional tight binding (SCC-DFTB) method. An energy decomposition ansatz based on dangling bond counting is proposed for analysing the energetics of triangular h-BN nanosheets. An unambiguous order of the edge energy of several kinds of edges is obtained: N-terminated zigzag edges have the least energy, armchair edges with alternating B and N atoms have more energy and B-terminated zigzag edges have the most energy. Besides, rhombic h-BN nanosheets with truncated edges are proved to be energetically preferable, consistent with the experimental observation of truncated triangular domains. However, only when the truncation is moderate does it play a favourable role in the energetic stability of h-BN nanosheets. Furthermore, the ratio of the number of B-N bonds on the edges to the number of those in the interior can be a predictor of the energetic stability of a nanosheet. Our calculations provide a rough but clear demonstration of the relationship between the energetic stability and the morphology of monolayer h-BN nanosheets.
KW - CHEMICAL-VAPOR-DEPOSITION
KW - ELECTRONIC-PROPERTIES
KW - SINGLE-CRYSTAL
KW - GRAPHENE
KW - MONOLAYER
KW - LAYER
KW - TRANSISTORS
KW - NUCLEATION
KW - GROWTH
KW - COPPER
UR - http://www.scopus.com/inward/record.url?scp=85021665644&partnerID=8YFLogxK
UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-85021665644&origin=recordpage
U2 - 10.1039/c7nr00933j
DO - 10.1039/c7nr00933j
M3 - RGC 21 - Publication in refereed journal
VL - 9
SP - 6734
EP - 6740
JO - Nanoscale
JF - Nanoscale
SN - 2040-3364
IS - 20
ER -