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.

引用

页数：6

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