Stability and gas sensing properties of Ta2X3M8(X = Pd, Pt; M = S, Se) nanoribbons: a first-principles investigation : научное издание | Научно-инновационный портал СФУ

Stability and gas sensing properties of Ta2X3M8(X = Pd, Pt; M = S, Se) nanoribbons: a first-principles investigation : научное издание

Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1039/d0cp01545h

Аннотация: One dimensional Ta-2(Pd/Pt)(3)(S/Se)(8)nanoribbons (TPS-NR) are considered as a promising material in nanoelectronics due to their intrinsic semiconducting electronic properties. In this article, we study the stability of TPS-NR by considering their oxidation process. Our calculations showed that the Ta-2(Pd/Pt)(3)Se(8)nanoribbons are more environmentally stable than Ta-2(Pd/Pt)(3)S-8-NR. We studied the thermodynamics of the formation of monovacancies and their impact on the electronic properties of TPS-NR. Additionally, the sensing properties of environmentally stable Ta(2)Pd(3)Se(8)nanoribbons were investigated. The observed changes of the electronic structure and transport properties after the adsorption of CO, NH(3)and NO(2)molecules reveal the mechanisms of possible application of Ta(2)Pd(3)Se(8)nanoribbons as a gas sensor. The electronic transport properties of the nanoribbons exhibit a notable response to the presence of gas molecules.

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Издание

Журнал: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Выпуск журнала: Vol. 22, Is. 26

Номера страниц: 14651-14659

ISSN журнала: 14639076

Место издания: CAMBRIDGE

Издатель: ROYAL SOC CHEMISTRY

Авторы

  • Sukhanova Ekaterina (Natl Univ Sci & Technol MISiS, 4 Leninskiy Prospekt, Moscow 119049, Russia; State Univ, Moscow Inst Phys & Technol, 9 Inst Sky 61, Dolgoprudnyi 141701, Moscow Region, Russia; RAS, Emanuel Inst Biochem Phys, 4 Kosygin St, Moscow 119334, Russia)
  • Visotin Maxim A. (Russian Acad Sci, Fed Res Ctr KSC, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Krasnoyarsk 660041, Russia)
  • Popov Zakhar (Natl Univ Sci & Technol MISiS, 4 Leninskiy Prospekt, Moscow 119049, Russia; RAS, Emanuel Inst Biochem Phys, 4 Kosygin St, Moscow 119334, Russia)
  • Sorokin Pavel B. (Natl Univ Sci & Technol MISiS, 4 Leninskiy Prospekt, Moscow 119049, Russia; State Univ, Moscow Inst Phys & Technol, 9 Inst Sky 61, Dolgoprudnyi 141701, Moscow Region, Russia)

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