Elastic, electronic, and dielectric properties of bulk and monolayer ZrS2 , ZrSe2 , HfS2 , HfSe2 from van der Waals density-functional theory

Structural, electronic and optical properties of TcX 2 (X = S, Se, Te) from first principles calculations

(2016) Mahmud Abdulsalam et al.   COMPUTATIONAL MATERIALS SCIENCE

Effect of phosphorus doping on electronic structure and photocatalytic performance of g-C 3 N 4 : Insights from hybrid density functional calculation

(2016) Jianjun Liu   JOURNAL OF ALLOYS AND COMPOUNDS

Single- and few-layer ZrS2 as efficient photocatalysts for hydrogen production under visible light

(2015) Songjie Li et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Optical spectrum and excitons in bulk and monolayer MX2(M=Zr, Hf; X=S, Se)

(2015) Mahmud Abdulsalam et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Electronic and vibrational properties ofTiSe2in the charge-density-wave phase from first principles

(2015) Raffaello Bianco et al.   PHYSICAL REVIEW B

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

(2014) Tomáš Bučko et al.   JOURNAL OF CHEMICAL PHYSICS

Tuning Electronic and Magnetic Properties of Early Transition-Metal Dichalcogenides via Tensile Strain

(2014) Hongyan Guo et al.   Journal of Physical Chemistry C

Effect of van der Waals interaction on the structural and cohesive properties of black phosphorus

(2014) Hanchul Kim   JOURNAL OF THE KOREAN PHYSICAL SOCIETY

Optoelectronic devices based on electrically tunable p–n diodes in a monolayer dichalcogenide

(2014) Britton W. H. Baugher et al.   Nature Nanotechnology

Electrically tunable excitonic light-emitting diodes based on monolayer WSe2 p–n junctions

(2014) Jason S. Ross et al.   Nature Nanotechnology

Solar-energy conversion and light emission in an atomic monolayer p–n diode

(2014) Andreas Pospischil et al.   Nature Nanotechnology

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene

(2013) Sheneve Z. Butler et al.   ACS Nano

Band offsets and heterostructures of two-dimensional semiconductors

(2013) Jun Kang et al.   APPLIED PHYSICS LETTERS

Improved Density Dependent Correction for the Description of London Dispersion Forces

(2013) Tomáš Bučko et al.   Journal of Chemical Theory and Computation

Ultrasensitive photodetectors based on monolayer MoS2

(2013) Oriol Lopez-Sanchez et al.   Nature Nanotechnology

Indirect-to-direct band gap transition of the ZrS2 monolayer by strain: first-principles calculations

(2013) Yan Li et al.   RSC Advances

A first principle Comparative study of electronic and optical properties of 1H – MoS2 and 2H – MoS2

(2012) Ashok Kumar et al.   MATERIALS CHEMISTRY AND PHYSICS

Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H-MX2semiconductors (M=Mo, W;X=S, Se, Te)

(2012) Won Seok Yun et al.   PHYSICAL REVIEW B

Structural and electronic properties of ZrX2 and HfX2 (X = S and Se) from first principles calculations

(2011) Hong Jiang   JOURNAL OF CHEMICAL PHYSICS

Functionalization of Single-Layer MoS2 Honeycomb Structures

(2011) C. Ataca et al.   Journal of Physical Chemistry C

Electronic structure of ZrSxSe2−xby Tran-Blaha modified Becke-Johnson density functional

(2011) A. Ghafari et al.   PHYSICAL REVIEW B

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Graphene photonics and optoelectronics

(2010) F. Bonaccorso et al.   Nature Photonics

Magnetization of graphane by dehydrogenation

(2009) H. Şahin et al.   APPLIED PHYSICS LETTERS

Growth and band gap determination of theZrSxSe2−xsingle crystal series

(2009) Mohamed Moustafa et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations

(2008) Patrick Rinke et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS