Surface functionalization of penta-siligraphene monolayer for nanoelectronic, optoelectronic and photocatalytic water-splitting: A first-principles study

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

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

Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications

(2021) Zakaryae Haman et al.   APPLIED SURFACE SCIENCE

New stable two dimensional silicon carbide nanosheets

(2021) Qun Wei et al.   JOURNAL OF ALLOYS AND COMPOUNDS

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

Tuning the electronic, photocatalytic and optical properties of hydrogenated InN monolayer by biaxial strain and electric field

(2020) Khang D. Pham et al.   CHEMICAL PHYSICS

DFT study of electronic and optical properties of (S–Mn) co-doped SrTiO3 for enhanced photocatalytic hydrogen production

(2020) Hakim Bentour et al.   SOLID STATE COMMUNICATIONS

Ab initio study of electronic and optical properties of penta-SiC2 and -SiGeC4 monolayers for solar energy conversion

(2020) I. Bouziani et al.   SUPERLATTICES AND MICROSTRUCTURES

Optoelectronic properties of PbSe monolayers from first-principles

(2020) Bakhtiar Ul Haq et al.   APPLIED SURFACE SCIENCE

Two-dimensional carbon nitride C6N nanosheet with egg-comb-like structure and electronic properties of a semimetal

(2020) Asadollah Bafekry et al.   NANOTECHNOLOGY

Enhanced photocatalytic performance of ZnO monolayer for water splitting via biaxial strain and external electric field

(2019) Hongfei Chen et al.   APPLIED SURFACE SCIENCE

Effects of strain and surface modification on stability, electronic and optical properties of GaN monolayer

(2019) Huabing Shu et al.   APPLIED SURFACE SCIENCE

First Principles Study of Penta-siligraphene as High-Performance Anode Material for Li-Ion Batteries

(2019) Hewen Wang et al.   Nanoscale Research Letters

Structure, electronic and optical properties of Al, Si, P doped penta-graphene: A first-principles study

(2019) X.S. Dai et al.   PHYSICA B-CONDENSED MATTER

Transition from indirect to direct band gap in SiC monolayer by chemical functionalization: A first principles study

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

Elastic, electronic and optical properties of the two-dimensional PtX 2 (X = S, Se, and Te) monolayer

(2018) Juan Du et al.   APPLIED SURFACE SCIENCE

Single-layer ZnMN2 (M = Si, Ge, Sn) zinc nitrides as promising photocatalysts

(2018) Yujie Bai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-dimensional pentagonal CrX (X = S, Se or Te) monolayers: antiferromagnetic semiconductors for spintronics and photocatalysts

(2018) Wenzhou Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Penta-P2X (X=C, Si) monolayers as wide-bandgap semiconductors: A first principles prediction

(2018) Mosayeb Naseri et al.   Frontiers of Physics

Two-dimensional penta-Sn3H2 monolayer for nanoelectronics and photocatalytic water splitting: a first-principles study

(2018) Peng Zhang et al.   RSC Advances

Chemically Functionalized Penta-stanene Monolayers for Light Harvesting with High Carrier Mobility

(2018) Xiaoteng Li et al.   Journal of Physical Chemistry C

Stabilization of two-dimensional penta-silicene for flexible lithium-ion battery anodes via surface chemistry reconfiguration

(2018) Dong-Hai Wu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-dimensional germanium monochalcogenide photocatalyst for water splitting under ultraviolet, visible to near-infrared light

(2017) Yujin Ji et al.   Nanoscale

Electronic optical, properties and widening band gap of graphene with Ge doping

(2017) M. L. Ould Ne et al.   OPTICAL AND QUANTUM ELECTRONICS

Modulation of the electronic and mechanical properties of phagraphene via hydrogenation and fluorination

(2017) Donghai Wu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Facile synthesis of mesoporous titanium dioxide doped by Ag-coated graphene with enhanced visible-light photocatalytic performance for methylene blue degradation

(2017) Lin Xiao et al.   RSC Advances

Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC2 by strain-engineering: electronic structure and chemical bonding analysis

(2017) Yuanfeng Xu et al.   RSC Advances

Tuning the electronic and magnetic properties of penta-graphene using a hydrogen atom: a theoretical study

(2017) Lin-Lin Liu et al.   RSC Advances

Electronic and optical properties of novel carbon allotropes

(2016) Zhanyu Wang et al.   CARBON

Disparate Strain Dependent Thermal Conductivity of Two-dimensional Penta-Structures

(2016) Huake Liu et al.   NANO LETTERS

Doped penta-graphene and hydrogenation of its related structures: a structural and electronic DFT-D study

(2016) J. J. Quijano-Briones et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination

(2016) Xiaoyin Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unveiling the pentagonal nature of perfectly aligned single-and double-strand Si nano-ribbons on Ag(110)

(2016) Jorge I. Cerdá et al.   Nature Communications

Cobalt-nickel bimetallic nanoparticles decorated graphene sensitized imprinted electrochemical sensor for determination of octylphenol

(2015) Fang Long et al.   ELECTROCHIMICA ACTA

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

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

Penta-graphene: A new carbon allotrope

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

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Development and application of tetrabromobisphenol A imprinted electrochemical sensor based on graphene/carbon nanotubes three-dimensional nanocomposites modified carbon electrode

(2015) Zhaohui Zhang et al.   TALANTA

Stable Si-based pentagonal monolayers: high carrier mobilities and applications in photocatalytic water splitting

(2015) Xinru Li et al.   Journal of Materials Chemistry A

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

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

Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst

(2014) Baisheng Sa et al.   Journal of Physical Chemistry C

Silicon engineering

(2014) Maria Maragkou   Nature Photonics

Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting

(2013) Houlong L. Zhuang et al.   CHEMISTRY OF MATERIALS

Molecularly imprinted electrochemical sensor based on nickel nanoparticles-graphene nanocomposites modified electrode for determination of tetrabromobisphenol A

(2013) Hongjun Chen et al.   ELECTROCHIMICA ACTA

SiC2 Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cells

(2013) Liu-Jiang Zhou et al.   NANO LETTERS

Scalable preparation of porous silicon nanoparticles and their application for lithium-ion battery anodes

(2013) Mingyuan Ge et al.   Nano Research

Tin-Seeded Silicon Nanowires for High Capacity Li-Ion Batteries

(2012) Aaron M. Chockla et al.   CHEMISTRY OF MATERIALS

Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach

(2012) Hong Jiang   Journal of Physical Chemistry C

Properties of graphene: a theoretical perspective

(2010) D.S.L. Abergel et al.   ADVANCES IN PHYSICS

Density functional theory and the band gap problem

(2010) John P. Perdew   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Graphene: Electronic and Photonic Properties and Devices

(2010) Phaedon Avouris   NANO LETTERS

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER