Prediction of new 2D Hf2Br2N2 monolayer as a promising candidate for photovoltaic applications

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

(2022) A. Bafekry et al.   APPLIED SURFACE SCIENCE

Two-dimensional XY monolayers (X = Al, Ga, In; Y = N, P, As) with a double layer hexagonal structure: A first-principles perspective

(2022) M. Faraji et al.   APPLIED SURFACE SCIENCE

Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug

(2021) Haider O. Muhsen et al.   JOURNAL OF MOLECULAR MODELING

Geometric and Electronic Properties of Monolayer HfX2 (X = S, Se, or Te): A First-Principles Calculation

(2021) Thi My Duyen Huynh et al.   Frontiers in Materials

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

Magnetic properties of NbSi2N4, VSi2N4, and VSi2P4 monolayers

(2021) Md. Rakibul Karim Akanda et al.   APPLIED PHYSICS LETTERS

Strain engineering of Janus ZrSSe and HfSSe monolayers and ZrSSe/HfSSe van der Waals heterostructure

(2021) S. Ahmad et al.   CHEMICAL PHYSICS LETTERS

Tuning optical and electronic properties of 2D ZnI2/CdS heterostructure by biaxial strains for optical nanodevices: A first-principles study

(2021) Mohammed Jassim Abdulameer 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

Optical properties of two-dimensional AlOCl, BaFCl, and BiOCl monolayers using the density functional theory

(2021) Saidi Bouzidi et al.   OPTIK

Electronic and optical properties of antimonene/palladium ditelluride (Sb/PdTe2) heterostructure with the effect of strain and external electric field: A computational study

(2021) Asiye Shokri et al.   PHYSICA B-CONDENSED MATTER

Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study

(2021) A Bafekry et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Strain effect on the electronic and photocatalytic properties of GaN-MSSe (M=Mo, W)

(2021) Saheefa Rasheed et al.   JOURNAL OF SOLID STATE CHEMISTRY

Two-dimensional SiMI4(M = Ge, Sn) monolayers as visible-light-driven photocatalyst of hydrogen production

(2021) Ze-Hua Liu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Promising Properties of a Sub-5-nm Monolayer MoSi2N4 Transistor

(2021) Junsheng Huang et al.   Physical Review Applied

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

The Electronic, Optical, and Thermoelectric Properties of Monolayer PbTe and the Tunability of the Electronic Structure by External Fields and Defects

(2020) Asad Bafekry et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Theoretical analysis of the HfS2 monolayer electronic structure and optical properties under vertical strain effects

(2020) D.M. Hoat et al.   OPTIK

Two-dimensional ZnI2 monolayer as a photocatalyst for water splitting and improvement its electronic and optical properties by strains

(2020) Ali Obies Muhsen Almayyali et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Effect of structural defects and S-doped on electronic structure and magnetic properties of HfSe2 monolayer

(2019) Xu Zhao et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

The electronic, half-metallic, and magnetic properties of Ca1-Cr S ternary alloys: Insights from the first-principle calculations

(2019) Mohammed M. Obeid et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Assessing optoelectronic properties of PbI2 monolayer under uniaxial strain from first principles calculations

(2019) D.M. Hoat et al.   SUPERLATTICES AND MICROSTRUCTURES

Tunable electronic and optical properties of new two-dimensional GaN/BAs van der Waals heterostructures with the potential for photovoltaic applications

(2019) Ali A. Attia et al.   CHEMICAL PHYSICS LETTERS

Biaxial strain and external electric field effects on the electronic structure of hydrogenated GaN monolayer

(2019) D.M. Hoat et al.   SUPERLATTICES AND MICROSTRUCTURES

Electronic band structure, thermodynamics and optical characteristics of BeO1−A (A = S, Se, Te) alloys: Insights from ab initio study

(2019) Mohammed M. Obeid et al.   CHEMICAL PHYSICS

Reducing the electronic band gap of BN monolayer by coexistence of P(As)-doping and external electric field

(2019) D.M. Hoat et al.   SUPERLATTICES AND MICROSTRUCTURES

Surface functionalization of GeC monolayer with F and Cl: Electronic and optical properties

(2019) Tuan V. Vu et al.   SUPERLATTICES AND MICROSTRUCTURES

Tunable electronic and optical properties of GaS/GaSe van der Waals heterostructure

(2018) Hamad Rahman Jappor et al.   CURRENT APPLIED PHYSICS

Tunable optical and electronic properties of gallium telluride monolayer for photovoltaic absorbers and ultraviolet detectors

(2018) Shurooq Sabah Abed Al- Abbas et al.   CHEMICAL PHYSICS LETTERS

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

Electronic properties and optical behaviors of bulk and monolayer ZrS2: A theoretical investigation

(2018) Tuan V. Vu et al.   SUPERLATTICES AND MICROSTRUCTURES

Theoretical investigation of electronic structure and thermoelectric properties of MX2 (M=Zr, Hf; X=S, Se) van der Waals heterostructures

(2018) Fawad Khan et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

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

(2017) Qiyi Zhao et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Theoretical exploration of the potential applications of Sc-based MXenes

(2017) Jing-He Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Magnetic and structural properties of single 3d transition metals adsorbed on corannulene: A density functional theory study

(2016) Mahdi Afshar et al.   COMPUTATIONAL MATERIALS SCIENCE

Electronic Properties of CO and CO2 Adsorbed Silicene/Graphene Nanoribbons as a Promising Candidate for a Metal-Free Catalyst and a Gas Sensor

(2016) Hamad Rahman Jappor et al.   Sensor Letters

Two-dimensional antimonene single crystals grown by van der Waals epitaxy

(2016) Jianping Ji et al.   Nature Communications

Computational Search for Two-Dimensional MX2 Semiconductors with Possible High Electron Mobility at Room Temperature

(2016) Zhishuo Huang et al.   Materials

Interlayer coupling effects on Schottky barrier in the arsenene-graphene van der Waals heterostructures

(2015) Congxin Xia et al.   APPLIED PHYSICS LETTERS

An atlas of two-dimensional materials

(2014) Pere Miró et al.   CHEMICAL SOCIETY REVIEWS

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

Black phosphorus field-effect transistors

(2014) Likai Li et al.   Nature Nanotechnology

Monolayer behaviour in bulk ReS2 due to electronic and vibrational decoupling

(2014) Sefaattin Tongay et al.   Nature Communications

Graphene, inorganic graphene analogs and their composites for lithium ion batteries

(2014) Yu Jing et al.   Journal of Materials Chemistry A

Stability and Exfoliation of Germanane: A Germanium Graphane Analogue

(2013) Elisabeth Bianco et al.   ACS Nano

Ultrasensitive photodetectors based on monolayer MoS2

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

Determination of Work Function of Graphene under a Metal Electrode and Its Role in Contact Resistance

(2012) Seung Min Song et al.   NANO LETTERS

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

(2012) Qing Hua Wang et al.   Nature Nanotechnology

Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon

(2012) Patrick Vogt et al.   PHYSICAL REVIEW LETTERS

Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell Method

(2012) Hamad R. Jappor et al.   Advances in Materials Science and Engineering

Elastic properties of hydrogenated graphene

(2010) Emiliano Cadelano et al.   PHYSICAL REVIEW B

Frictional Characteristics of Atomically Thin Sheets

(2010) C. Lee et al.   SCIENCE

First-principles study of two- and one-dimensional honeycomb structures of boron nitride

(2009) M. Topsakal et al.   PHYSICAL REVIEW B