Computer Simulation of Edge-Terminated Carbon Nanoribbons

Osadchy, A.V.; Obraztsova, E.D.; Savin, V.V.; Svirko, Y.P.

Информация о цитировании статьи получена из Web of Science, Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 8 августа 2017 г.

Авторы: Osadchy A.V., Obraztsova E.D., Savin V.V., Svirko Yu P.
Журнал: Bulletin of the Lebedev Physics Institute
Том: 44
Номер: 5
Год издания: 2017
Первая страница: 151
Последняя страница: 153
DOI: 10.3103/S1068335617050074
Аннотация: In this paper, we present the results of ab initio simulation of edge-terminated carbon nanoribbons (CNRs). The calculations were performed using the electron density functional theory with the expansion of electron wave functions in plane waves in the Quantum Espresso software package [1]. The effect of various edge termination types on the band structure of graphene nanoribbons is studied. The data obtained showed that hydrogen and fluorine termination has a very weak effect on the structure. Sulfur or bromine termination causes a semiconductor-to-metal transition. The cause of the change in the conductivity type is the appearance of the electron dispersion curve crossing the nanoribbon band gap. At the same time, the dispersion dependences of the ribbon edge-terminated with alternating chlorine and hydrogen atoms do not exhibit such a change, and the curve mentioned above is not observed. The causes of the observed effects are analyzed.
Добавил в систему: Образцова Елена Дмитриевна

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Computer Simulation of Edge-Terminated Carbon Nanoribbonsстатья

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