| Home | << 1 >> |
|
| Record | |||||
|---|---|---|---|---|---|
| Author | Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. | ||||
| Title | N-doped graphene : polarization effects and structural properties | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 93 | Issue | 93 | Pages | 174112 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The structural and mechanical properties of N-doped graphene (NG) are investigated using reactive force field (ReaxFF) potentials in large-scale molecular dynamics simulations. We found that ripples, which are induced by the dopants, change the roughness of NG, which depends on the number of dopants and their local arrangement. For any doping ratio N/C, the NG becomes ferroelectric with a net dipole moment. The formation energy increases nonlinearly with N/C ratio, while the Young's modulus, tensile strength, and intrinsic strain decrease with the number of dopants. Our results for the structural deformation and the thermoelectricity of the NG sheet are in good agreement with recent experiments and ab initio calculations. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000376245900002 | Publication Date | 2016-05-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950;2469-9969; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 15 | Open Access | |
Notes  |
; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:134148 | Serial | 4212 | ||
| Permanent link to this record | |||||