Effect of Fluorine Patterns on Electronic Transport in Fluorinated Graphene

被引：13
|
作者：
Yamaletdinov, Ruslan D. [1 ,2 ]
Katkov, Vsevolod L. [3 ]
Nikiforov, Yaroslav A. [4 ]
Okotrub, Alexander V. [1 ,4 ]
Osipov, Vladimir A. [3 ]
机构：
[1] RAS, Nikolaev Inst Inorgan Chem SB, Lab Nanomat, Novosibirsk 630090, Russia
[2] RAS, Boreskov Inst Catalysis SB, Lab Quantum Chem, Novosibirsk 630090, Russia
[3] Joint Inst Nucl Res, Bogoliubov Lab Theoret Phys, Dubna 141980, Moscow Region, Russia
[4] Novosibirsk State Univ, Dept Nat Sci, Novosibirsk 630090, Russia
来源：
ADVANCED THEORY AND SIMULATIONS | 2020年 / 3卷 / 04期
关键词：
electron transport; fluorinated graphene; graphene; molecular dynamics; molecular modeling; QUANTUM TRANSPORT;
D O I：
10.1002/adts.201900199
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
Within the framework of stochastic reactive molecular dynamics simulations a statistical method for generating fluorinated graphene structures with desirable fluorine distribution is developed. Electronic transport properties of fluorinated graphene in a wide range of functionalization degrees and system ordering are investigated. A strong correlation between irregularities in fluorine distribution and electronic properties is found. In particular, proposed consideration allows for the reproduction of both the experimentally observed electron-hole asymmetry in transport properties of fluorinated graphene and a recently revealed conductivity peak at 10% fluoride content.
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页数：6
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