Abstract
The objective of this paper is to investigate the geometric and electronic properties of shift-dependent bilayer graphene along armchair and zigzag directions using first-principle calculations. The interlayer distance and the total ground state energy gradually decrease and subsequently increase during the stacking configuration sequence: AA - AB - AA′ - AA. Furthermore, there are dramatic changes in which Dirac cones are transformed into parabolic bands or nonvertical Dirac cones, accompanied by a separation of the Dirac cones, creation of an arc-shaped stateless region, distorted energy dispersions, extra low-energy critical points, and splitting of middle-energy states. The density of states (DOS) exhibits many prominent peaks derived from saddle points. All the bilayer systems remain semimetals, with their free carrier densities strongly depending on the stacking configuration. The main features of energy bands and DOS can be used to identify the subangstrom misalignment stackings.
| Original language | English |
|---|---|
| Pages (from-to) | 10623-10630 |
| Number of pages | 8 |
| Journal | Journal of Physical Chemistry C |
| Volume | 119 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - 2015 May 14 |
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All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Electronic, Optical and Magnetic Materials
- Surfaces, Coatings and Films
- Energy(all)
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Configuration-induced rich electronic properties of bilayer graphene. / Tran, Ngoc Thanh Thuy; Lin, Shih Yang; Glukhova, Olga E.; Lin, Ming Fa.
In: Journal of Physical Chemistry C, Vol. 119, No. 19, 14.05.2015, p. 10623-10630.Research output: Contribution to journal › Article
TY - JOUR
T1 - Configuration-induced rich electronic properties of bilayer graphene
AU - Tran, Ngoc Thanh Thuy
AU - Lin, Shih Yang
AU - Glukhova, Olga E.
AU - Lin, Ming Fa
PY - 2015/5/14
Y1 - 2015/5/14
N2 - The objective of this paper is to investigate the geometric and electronic properties of shift-dependent bilayer graphene along armchair and zigzag directions using first-principle calculations. The interlayer distance and the total ground state energy gradually decrease and subsequently increase during the stacking configuration sequence: AA - AB - AA′ - AA. Furthermore, there are dramatic changes in which Dirac cones are transformed into parabolic bands or nonvertical Dirac cones, accompanied by a separation of the Dirac cones, creation of an arc-shaped stateless region, distorted energy dispersions, extra low-energy critical points, and splitting of middle-energy states. The density of states (DOS) exhibits many prominent peaks derived from saddle points. All the bilayer systems remain semimetals, with their free carrier densities strongly depending on the stacking configuration. The main features of energy bands and DOS can be used to identify the subangstrom misalignment stackings.
AB - The objective of this paper is to investigate the geometric and electronic properties of shift-dependent bilayer graphene along armchair and zigzag directions using first-principle calculations. The interlayer distance and the total ground state energy gradually decrease and subsequently increase during the stacking configuration sequence: AA - AB - AA′ - AA. Furthermore, there are dramatic changes in which Dirac cones are transformed into parabolic bands or nonvertical Dirac cones, accompanied by a separation of the Dirac cones, creation of an arc-shaped stateless region, distorted energy dispersions, extra low-energy critical points, and splitting of middle-energy states. The density of states (DOS) exhibits many prominent peaks derived from saddle points. All the bilayer systems remain semimetals, with their free carrier densities strongly depending on the stacking configuration. The main features of energy bands and DOS can be used to identify the subangstrom misalignment stackings.
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U2 - 10.1021/jp511692e
DO - 10.1021/jp511692e
M3 - Article
AN - SCOPUS:84929378879
VL - 119
SP - 10623
EP - 10630
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 19
ER -