PSI - Issue 65

Available online at www.sciencedirect.com Available online at www.sciencedirect.com ScienceDirect Structural Integrity Procedia 00 (2024) 000–000 Available online at www.sciencedirect.com ScienceDirect Structural Integrity Procedia 00 (2024) 000–000

www.elsevier.com/locate/procedia www.elsevier.com/locate/procedia

ScienceDirect

Procedia Structural Integrity 65 (2024) 295–301

The 17th International Conference on MECHANICS, RESOURCE AND DIAGNOSTICS OF MATERIALS AND STRUCTURES (MRDMS 2023) Chemical activity and charge carrier transport in Zn 2 (V,Nb,Ta)N 3 monolayers Svetlana V. Ustiuzhanina, a Elena A. Korznikova, a,b,c Andrey A. Kistanov a,c, * a Institute for Metals Superplasticity Problems, Russian Academy of Sciences, Ufa 450001, Russia b Politechnical Institute (branch) of M.K. Ammosov North-Eastern Federal University, Mirny, 678179, Russia c The Laboratory of Metals and Alloys Under Extreme Impacts, Ufa University of Science and Technology, Ufa 450076, Russia Growing demand for new technologies requires the emergence of new functional materials. Currently, nanostructured ternary nitrides are actively studied by various methods, including computer modeling methods. In this paper, first-principles calculations are used to study the chemical activity of novel Zn 2 (V,Nb,Ta)N 3 monolayers, as well as the effect of vacancy defects on the charge carrier mobility in them. High stability of Zn 2 (V,Nb,Ta)N 3 monolayers to oxidation and the possibility of changing the electronic properties of these monolayers by molecular adsorption and the formation of defects are shown. © 2024 The Authors, Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of MRDMS 2023 organizers Keywords: t ernary nitride; DFT; defects; carrier mobility; environmental molecules The 17th International Conference on MECHANICS, RESOURCE AND DIAGNOSTICS OF MATERIALS AND STRUCTURES (MRDMS 2023) Chemical activity and charge carrier transport in Zn 2 (V,Nb,Ta)N 3 monolayers Svetlana V. Ustiuzhanina, a Elena A. Korznikova, a,b,c Andrey A. Kistanov a,c, * a Institute for Metals Superplasticity Problems, Russian Academy of Sciences, Ufa 450001, Russia b Politechnical Institute (branch) of M.K. Ammosov North-Eastern Federal University, Mirny, 678179, Russia c The Laboratory of Metals and Alloys Under Extreme Impacts, Ufa University of Science and Technology, Ufa 450076, Russia Abstract Growing demand for new technologies requires the emergence of new functional materials. Currently, nanostructured ternary nitrides are actively studied by various methods, including computer modeling methods. In this paper, first-principles calculations are used to study the chemical activity of novel Zn 2 (V,Nb,Ta)N 3 monolayers, as well as the effect of vacancy defects on the charge carrier mobility in them. High stability of Zn 2 (V,Nb,Ta)N 3 monolayers to oxidation and the possibility of changing the electronic properties of these monolayers by molecular adsorption and the formation of defects are shown. © 2024 The Authors, Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of MRDMS 2023 organizers Keywords: t ernary nitride; DFT; defects; carrier mobility; environmental molecules © 2024 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of MRDMS 2023 organizers Abstract Currently, the demand for technologies based on new functional materials, in particular, on low-dimensional materials, is steadily growing (Chen et al. (2024) Such low-dimensional materials, due to their unique properties, can be used in various fields, such as electronics, photonics, sensors, etc. One of the few disadvantages of low dimensional materials is their high chemical activity and, as a consequence, high degradation rate when in contact with oxygen and a humid environment (Wang et al. (2017), Davletshin et al. (2018), Kistanov et al. (2019)). On the Currently, the demand for technologies based on new functional materials, in particular, on low-dimensional materials, is steadily growing (Chen et al. (2024) Such low-dimensional materials, due to their unique properties, can be used in various fields, such as electronics, photonics, sensors, etc. One of the few disadvantages of low dimensional materials is their high chemical activity and, as a consequence, high degradation rate when in contact with oxygen and a humid environment (Wang et al. (2017), Davletshin et al. (2018), Kistanov et al. (2019)). On the 1. Introduction 1. Introduction

* Corresponding author. Tel.: +7-919-602-2704. E-mail address: andrei.kistanov.ufa@gmail.com * Corresponding author. Tel.: +7-919-602-2704. E-mail address: andrei.kistanov.ufa@gmail.com

2452-3216 © 2024 The Authors, Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of MRDMS 2023 organizers 2452-3216 © 2024 The Authors, Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of MRDMS 2023 organizers

2452-3216 © 2024 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of MRDMS 2023 organizers 10.1016/j.prostr.2024.11.044