相关论文: Tunable Thermal Expansion in Functionalized 2D Bor…
Two-dimensional (2D) hexagonal boron nitride (hBN) is a wide-bandgap van der Waals crystal with a unique combination of properties, including exceptional strength, large oxidation resistance at high temperatures and optical functionalities.…
We present a route for direct growth of boron nitride via a polyborazylene to h-BN conversion process. This two-step growth process ultimately leads to a >25x reduction in the RMS surface roughness of h-BN films when compared to a high…
The current rechargeable battery technologies have a failure in their performance at high pressure and temperature. In this article, we have brought theoretical insights on using boron nitride flakes as a protecting layer for a lithium-ion…
Relative out of plane displacements of the constituent layers of two dimensional materials gives rise to unique low frequency breathing modes. By computing the height-height correlation functions in momentum space, we show that, the layer…
We report experimental and computational studies of thermal transport properties in hexagonal boron nitride (hBN) encapsulated molybdenum disulfide (MoS2) structure using refined optothermal Raman techniques, and reveal very high…
Heat transfer in nanocomposite materials has attracted great interest for various applications. Multilayer structures provide an important platform to study interfacial thermal transport and to engineer materials with ultralow thermal…
Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…
An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually…
Two-dimensional (2D) materials, such as graphene and transition metal dichalcogenides have attracted great attention because of the rich physics and potential applications in next-generation nano-sized electronic devices. Recently,…
Topological physics has evolved from its initial focus on fermionic systems to the exploration of bosonic systems, particularly phononic excitations in crystalline materials. Two-dimensional (2D) topological phonons emerge as promising…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
Hexagonal boron nitride is widely used as a substrate for two-dimensional materials in both electronic and photonic devices. Here, we demonstrate that two-dimensional hexagonal boron nitride is also an ideal substrate for one-dimensional…
Boron vacancies ($V_B^-$) in hexagonal boron nitride (hBN) have emerged as a promising platform for two-dimensional quantum sensors capable of operating at atomic-scale proximity. However, the mechanisms responsible for photoluminescence…
We present a comprehensive theoretical investigation of gas sensing in monolayer hexagonal boron nitride (h-BN) based field-effect transistors (FET) using the non-equilibrium Green function formalism and Landauer-B\"{u}ttiker approach.…
The encapsulation of two-dimensional layered materials such as black phosphorus is of paramount importance for their stability in air. However, the encapsulation poses several questions, namely, how it affects, via the weak van der Waals…