相关论文: Many-Body Quantum Calculations for Graphyne for El…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four $GW$ variants $-$ $G_{0}W_{0}$ using the Godby-Needs plasmon-pole approximation…

Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties…

In this document we explore graphene, a two-dimensional material with remarkable properties. We center our discussion around its electronic characteristics and their applications. We begin by giving a simple electronic model which will then…

We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…

Starting from the planar molecule 1,3,5-trihydroxybenzene, Du et al. reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene. 3-carbophene is a member of a novel class of two-dimensional covalent organic…

Quantum chemistry and condensed matter physics are among the most promising applications of quantum computers. Further, estimating properties of a material is crucial to evaluate its industrial applications. To investigate charge…

Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…

Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…

Graphdiynes (GDYs) represent a class of 2D carbon materials based on sp-sp$^2$ hybridization with appealing properties and potential applications. Recent advances have demonstrated the experimental self-assembly of GDYs on metal substrates.…

A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…

Hybrid two-dimensional (2D) materials have attracted increasing interest as platforms for tailoring electronic properties through interfacial design. Very recently, a novel hybrid 2D material termed glaphene, which combines monolayers of 2D…

The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…

Seven types of armchair graphyne nanoribbons are investigated with HSE06 functional. The quantum confinements in the graphyne nanoribbons open or increase the band gaps of the corresponding two-dimensional graphynes, which is crucial to…

The speed of silicon-based transistors has reached an impasse in the recent decade, primarily due to scaling techniques and the short-channel effect. Conversely, graphene (a revolutionary new material possessing an atomic thickness) has…

Proposing new ways to organize carbon in 2D nanomaterials has been a relevant strategy in the search for systems with targeted properties for different applications. One focus is the study of fully sp$^2$ non-graphitic networks, with…

Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…

Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…

A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…

Graphyne (GY) and graphdiyne (GDY) are two-dimensional one-atom-thick carbon allotropes highly considered to substitute graphene in electronic applications because of the prediction of non null band-gap. There are seven types of GY…