Випуски $\rightarrow$ Том 23, випуск 2 (2022)

Функціоналізація квазидвовимірних матеріалів: хімічне та спричинене деформаціями модифікування

А. Г. Соломенко$^1$, Р. М. Балабай$^2$, Т. М. Радченко$^1$, В. А. Татаренко$^1$

$^1$Інситут металофізики ім. Г. В. Курдюмова НАН України, бульв. Академіка Вернадського, 36, 03142 Київ, Україна
 $^2$Криворізький державний педагогічний університет, просп. Гагаріна, 54, 50086 Кривий Ріг, Україна

Отримано 02.02.2022; остаточна версія — 29.04.2022 Завантажити PDF logo PDF

Анотація
Серед сімейства наразі відомих перспективних квазидвовимірних (2D) матеріалів автори огляду зосереджуються на питанні функціоналізації структур на графеновій і фосфореновій основах. У більшості випадків модифікування їхніх властивостей відбувається через ковалентну або нековалентну функціоналізацію поверхонь і механічні впливи. Аналізуються атомарні структури та деякі фізико-хімічні особливості 2D-матеріалів, які мають новітні властивості порівняно зі своїми об’ємними аналогами. Серед їхніх переваг основними є: товщина в один або кілька атомів, відсутність обірваних поверхневих зв’язків, висока рухливість носіїв заряду, гнучкість, здатність штучного поєднання у компланарні (латеральні) чи то ламелярні гетероструктури, а також можливість широкого маніпулювання забороненою зоною, змінюючи за потреби стан від напівпровідникового аж до напівметалічного (чи навпаки). Задля виявлення нових чинників впливу на електронні та транспортні властивості 2D-матеріалів шляхом обчислювального експерименту з використанням авторського (власноруч створеного) програмного коду було проведено низку досліджень — розраховано просторові розподіли густини валентних електронів, густини електронних станів, ширини заборонених зон, Кулонові потенціали уздовж обраних напрямків, значення зарядів у областях різного розміру матеріалу, діелектричні матриці, макроскопічні відносні проникності та спектри поглинання. Оглядається серія нещодавніх досліджень, які автори провели, моделюючи електронні та транспортні властивості одно- та багатошарових графенових плівок, що містять різного типу (точкові та/чи лінійні) дефекти, під впливом деформаційних або/і магнітних полів. На підґрунті аналізу одержаних результатів і виявлених ефектів стверджується, що одновісні деформації розтягу чи то зсуву та їхні комбінації, а також структурні недосконалості (головним чином, взаємно конфіґуровані дефекти) можуть бути корисними для досягнення нового рівня функціоналізації графенових матеріалів, а саме, для модифікування їхніх електротранспортних властивостей реґулюванням ширини забороненої зони в такому інтервалі, щоб уможливити перетворення графенового напівметалічного стану з нульовою забороненою зоною у графеновий напівпровідниковий стан і навіть сягнути значень енергетичної щілини, які б істотно перевищували її значення для деяких матеріалів (включаючи силіцій), що наразі широко використовуються у наноелектронних пристроях. Спричинені деформаціями та дефектами електронно-діркова асиметрія й анізотропія провідності та її немонотонність як функції деформації вселяють певність у перспективі маніпулювання електротранспортними властивостями графеноподібних та інших квази-2D-матеріалів через різноманіття як деформацій, так і конфіґурацій різного типу дефектів. Використання оглянутих і проаналізованих результатів слугуватиме помітним кроком у поліпшенні властивостей розглядуваних матеріалів задля реалізації багатофункціональних застосувань їх у найближчій перспективі.

Ключові слова: двовимірні матеріали, точкові та лінійні дефекти, графен, фосфорен, електронна структура, електротранспортні властивості, теорія функціоналу густини, псевдопотенціял із перших принципів, стрейнтроніка, заборонена зона.

Citation: A. G. Solomenko, R. M. Balabai, T. M. Radchenko, and V. A. Tatarenko, Functionalization of Quasi-Two-Dimensional Materials: Chemical and Strain-Induced Modifications, Progress in Physics of Metals, 23, No. 2: 147–238 (2022); https://doi.org/10.15407/ufm.23.02.147

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