Journal ArticleDOI
Electronic structures of single-layer boron pnictides
TLDR
In this paper, the authors performed hybrid density functional calculations for single-layer boron pnictides and showed that these materials exhibit a direct bandgap of 6.1, 1.4, 0.6, and 1.2, respectively.Abstract:
Single-layer materials such as graphene and boron nitride promise alternative routes to electronic devices. Hybrid density functional calculations for single-layer boron pnictides boron nitride (BN), boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb) show that these materials exhibit a direct bandgap of 6.1, 1.4, 1.2, and 0.6 eV, respectively, that originates from the energy difference of the pz orbitals of the species and is tunable by strain. The bandgap linearly decreases with strain for BN, while it increases non-linearly for BP, BAs, and BSb. The calculated natural band offsets between the various boron pnictides are all of type I.read more
Citations
More filters
Journal ArticleDOI
Recent Advances in Two-Dimensional Materials beyond Graphene
Ganesh R. Bhimanapati,Zhong Lin,Vincent Meunier,Vincent Meunier,Yeonwoong Jung,Jangho J Cha,Saptarshi Das,Di Xiao,Young-Woo Son,Michael S. Strano,Valentino R. Cooper,Liangbo Liang,Liangbo Liang,Steven G. Louie,Steven G. Louie,Emilie Ringe,Wenchao Zhou,Steve S. Kim,Rajesh R. Naik,Bobby G. Sumpter,Humberto Terrones,Humberto Terrones,Fengnian Xia,Yeliang Wang,Jian Zhu,Deji Akinwande,Nasim Alem,Jon A. Schuller,Raymond E. Schaak,Mauricio Terrones,Joshua A. Robinson +30 more
TL;DR: Insight is provided into the theoretical modeling and understanding of the van der Waals forces that hold together the 2D layers in bulk solids, as well as their excitonic properties and growth morphologies.
Journal ArticleDOI
Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting
TL;DR: In this paper, a first-principles design approach was used to determine that the single-layer group-III monochalcogenides exhibit low formation energies and are suitable for photocatalytic water splitting.
Journal ArticleDOI
Computational Screening of 2D Materials for Photocatalysis
Arunima K. Singh,Kiran Mathew,Kiran Mathew,Houlong L. Zhuang,Richard G. Hennig,Richard G. Hennig +5 more
TL;DR: A computational screening approach is reviewed to rapidly and efficiently discover more 2D materials that possess properties suitable for solar water splitting and discusses future research directions and needed method developments for the computational design and optimization of 2D material for photocatalysis.
Journal ArticleDOI
Computational Search for Single-Layer Transition-Metal Dichalcogenide Photocatalysts
TL;DR: In this article, the stability of single-layer transition-metal dichalcogenides has been studied and their potential for photocatalytic water splitting has been determined. But the authors focus on the stability and stability of the dichalcanogenides and determine their potential to be used in photocatalysis.
Journal ArticleDOI
Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials.
TL;DR: From statistical analysis, correlations between the piezoelectric coefficients and the electronic and structural properties of the 2D materials that elucidate the origin of the piezolectricity are identified.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Electric Field Effect in Atomically Thin Carbon Films
Kostya S. Novoselov,Andre K. Geim,Sergey V. Morozov,Da Jiang,Y. Zhang,S. V. Dubonos,Irina V. Grigorieva,A. A. Firsov +7 more
TL;DR: Monocrystalline graphitic films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands and they exhibit a strong ambipolar electric field effect.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more