127 citations · 973 across the 18 of their papers we have counts for
18 papers
Prediction and Characterization of Two-Dimensional Zn2VN3
Andrey A. Kistanov, Stepan A. Shcherbinin, Elena A. Korznikova +1
A two-dimensional (2D) monolayer of a novel ternary nitride Zn2VN3 is computationally designed, and its dynamical and thermal stability is demonstrated. A synthesis strategy is pro…
Exploring Mechanisms of Hydration and Carbonation of MgO and Mg(OH)2 in Reactive Magnesium Oxide-based Cements
Mina Ghane Gardeh, Andrey A. Kistanov, Hoang Nguyen +3
Reactive magnesium oxide (MgO)-based cement (RMC) can play a key role in carbon capture processes. However, knowledge on the driving forces that control the degree of carbonation a…
A First-Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene and InSe
Andrey A. Kistanov, Salavat Kh. Khadiullin, Sergey V. Dmitriev +1
Arsenene, a new group V two-dimensional (2D) semiconducting material beyond phosphorene and antimonene, has recently gained an increasing attention owning to its various interestin…
Synthesis and Characterization of the Ternary Nitride Semiconductor ZnVN: Theoretical Prediction, Combinatorial Screening and Epitaxial Stabilization
Siarhei Zhuk, Andrey A. Kistanov, Simon C. Boehme +5
Computationally guided high-throughput synthesis is used to explore the Zn-V-N phase space, resulting in the synthesis of a novel ternary nitride ZnVN. Following a combinat…
First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications
Andrey A. Kistanov, Stepan A. Shcherbinin, Svetlana V. Ustiuzhanina +4
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been show…
Point Defects in Two-Dimensional γ-Phosphorus Carbide
Andrey A. Kistanov, Vladimir R. Nikitenko, Oleg V. Prezhdo
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of…
Incorporation of Si atoms into CrCoNiFe high-entropy alloy: a DFT study
S. Assa Aravindh, Andrey A. Kistanov, Matti Alatalo +3
Density functional theory based computational study has been conducted in order to investigate the effect of substitution of Cr and Co components by Si on the structure, mechanical…
2D Black Phosphorus Carbide: Rippling and Formation of Nanotubes
Stepan A. Shcherbinin, Kun Zhou, Sergey V. Dmitriev +3
The allotropes of a new layered material, phosphorus carbide (PC), have been predicted recently and a few of these predicted structures have already been successfully fabricated. H…
Environmental Stability of Bismuthene: Oxidation Mechanism and Structural Stability of 2D Pnictogens
Andrey A. Kistanov, Salavat Kh. Khadiullin, Kun Zhou +2
Recently a new group of two dimensional (2D) materials, originating from the group V elements (pnictogens), has gained global attention owing to their outstanding properties.
Ultrafast diffusive cross-sheet motion of lithium through antimonene with a 2+1 dimensional kinetics
Andrey Kistanov, Devesh Kripalani, Yongqing Cai +3
Layered two-dimensional materials like graphene are highly appealing for lithium battery applications owing to their high surface-volume ratios. However, a critical issue that limi…
Strain Engineering of Antimonene by a First-principles Study: Mechanical and Electronic Properties
Devesh R. Kripalani, Andrey A. Kistanov, Yongqing Cai +2
In this work, we investigate the mechanical and electronic properties of monolayer antimonene in its most stable beta-phase using first-principles calculations. The upper region of…
Effects of Graphene/BN Encapsulation, Surface Functionalization and Molecular Adsorption on the Electronic Properties of Layered InSe: A First-Principles Study
Andrey A. Kistanov, Yongqing. Cai, Kun Zhou +2
By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, surface functionalization by metallic elements (K, Al, Mg and typi…
A First-Principles Study on the Adsorption of Small Molecules on Antimonene: Oxidation Tendency and Stability
Andrey A. Kistanov, Yongqing Cai, Devesh R. Kripalani +3
Antimonene, a new group-VA 2D semiconducting material beyond phosphorene, was recently synthesized through various approaches and was shown to exhibit a good structural integrity i…
Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe
Andrey A. Kistanov, Yongqing Cai, Kun Zhou +2
Layered indium selenide (InSe), a new two-dimensional (2D) material with a hexagonal structure and semiconducting characteristic, is gaining increasing attention owing to its intri…
Exploring the Charge Localization and Band Gap Opening of Borophene: A First-Principles Study
Andrey A. Kistanov, Yongqing Cai, Kun Zhou +3
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materi…
Strain and Water Effects on the Electronic Structure and Chemical Activity of In-Plane Graphene/Silicene Heterostructure
Andrey A Kistanov, Yongqing Cai, Yong-Wei Zhang +2
By using first-principles calculations, the electronic structure of planar and strained in-plane graphene/silicene heterostructure is studied. The heterostructure is found to be me…
Large Electronic Anisotropy and Enhanced Chemical Activity of Highly Rippled Phosphorene
Andrey A. Kistanov, Yongqing Cai, Kun Zhou +2
We investigate the electronic structure and chemical activity of rippled phosphorene induced by large compressive strains via first-principles calculation. It is found that phospho…
The Role of H2O and O2 Molecules and Phosphorus Vacancies in the Structure Instability of Phosphorene
Andrey A Kistanov, Yongqing Cai, Kun Zhou +2
The poor structural stability of phosphorene in air was commonly ascribed to humidity and oxygen molecules. Recent exfoliation of phosphorene in deoxygenated water promotes the nee…