Ab-initio-driven prediction of puckered penta-like PdPSeX (X O, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties

Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures

(2021) A. Bafekry et al.   APPLIED PHYSICS LETTERS

Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure

(2021) A. Bafekry et al.   Scientific Reports

Metal-doped KNbO3 for visible light photocatalytic water splitting: A first principles investigation

(2021) Ahmed A. Maarouf et al.   APPLIED PHYSICS LETTERS

A novel two-dimensional boron–carbon–nitride (BCN) monolayer: A first-principles insight

(2021) A. Bafekry et al.   JOURNAL OF APPLIED PHYSICS

Prediction of two-dimensional bismuth-based chalcogenides Bi2X3(X = S, Se, Te) monolayers with orthorhombic structure: a first-principles study

(2021) A Bafekry et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Two-dimensional porous graphitic carbon nitride C6N7 monolayer: First-principles calculations

(2021) A. Bafekry et al.   APPLIED PHYSICS LETTERS

Stacking impact on the optical and electronic properties of two-dimensional MoSe2/PtS2 heterostructures formed by PtS2 and MoSe2 monolayers

(2020) Ali Obies Muhsen Almayyali et al.   CHEMICAL PHYSICS

Van der Waals heterostructures of MoS2 and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC3, C3N, C3N4 and C4N3) nanosheets: a first-principles study

(2020) Asdollah Baafekry et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Cation Mono‐ and Co‐Doped Anatase TiO 2 Nanotubes: An Ab Initio Investigation of Electronic and Optical Properties

(2019) Mohamed M. Fadlallah et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Bilayers of Janus WSSe: monitoring the stacking type via the vibrational spectrum

(2018) A. Kandemir et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring new two-dimensional monolayers: pentagonal transition metal borides/carbides (penta-TMB/Cs)

(2018) Yangfan Shao et al.   Journal of Materials Chemistry A

Electronic, magnetic, catalytic, and electrochemical properties of two-dimensional Janus transition metal chalcogenides

(2018) Wenzhou Chen et al.   Journal of Materials Chemistry A

Hole-doping-induced half-metallic ferromagnetism in a highly-air-stable PdSe2 monolayer under uniaxial stress

(2018) Shi-Hao Zhang et al.   Journal of Materials Chemistry C

Anomalous interlayer vibrations in strongly coupled layered PdSe2

(2018) Alexander A Puretzky et al.   2D Materials

Effect of metal doping on carbon monoxide adsorption on phosphorene: A first-principles study

(2018) Xiaolong Sun et al.   SUPERLATTICES AND MICROSTRUCTURES

Tunable optical and electronic properties of Janus monolayers Ga2SSe, Ga2STe, and Ga2SeTe as promising candidates for ultraviolet photodetectors applications

(2018) Hoi D. Bui et al.   SUPERLATTICES AND MICROSTRUCTURES

Verbeekite, the Long-Unknown Crystal Structure of Monoclinic PdSe2

(2017) Elisabeth Selb et al.   INORGANIC CHEMISTRY

PdSe2: Pentagonal Two-Dimensional Layers with High Air Stability for Electronics

(2017) Akinola D. Oyedele et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Strain-Modulated Electronic Structure and Infrared Light Adsorption in Palladium Diselenide Monolayer

(2017) Xiaobiao Liu et al.   Scientific Reports

Two-dimensional Penta-BP5 Sheets: High-stability, Strain-tunable Electronic Structure and Excellent Mechanical Properties

(2017) Shijie Liu et al.   Scientific Reports

Electronic Structures and Carrier Mobilities of Blue Phosphorus Nanoribbons and Nanotubes: A First-Principles Study

(2016) Jin Xiao et al.   Journal of Physical Chemistry C

σ–π-Band Inversion in a Novel Two-Dimensional Material

(2015) Alejandro Lopez-Bezanilla et al.   Journal of Physical Chemistry C

Flexible structural and electronic properties of a pentagonal B2C monolayer via external strain: a computational investigation

(2015) Fengyu Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Penta-graphene: A new carbon allotrope

(2015) Shunhong Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS2 monolayer

(2015) Yu Wang et al.   Journal of Materials Chemistry C

Hydrogen-induced stabilization and tunable electronic structures of penta-silicene: a computational study

(2015) Yi Ding et al.   Journal of Materials Chemistry C

Emerging energy applications of two-dimensional layered transition metal dichalcogenides

(2015) Henan Li et al.   Nano Energy

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

Sol–gel hydrothermal synthesis of visible-light-driven Cr-doped SrTiO3 for efficient hydrogen production

(2011) He Yu et al.   JOURNAL OF MATERIALS CHEMISTRY

Electronic and optical properties of the orthorhombic compounds PdPX (X=S and Se)

(2010) A. Hamidani et al.   COMPUTATIONAL MATERIALS SCIENCE

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS