4.5 Article

Scandium doping of black phosphorene for enhanced sensitivity to hydrogen sulfide: Periodic DFT calculations

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Adsorption of iron(II, III) cations on pristine heptazine and triazine polymeric carbon nitride quantum dots of buckled and planar structures: theoretical insights

Mohammad Ghashghaee et al.

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY (2020)

Article Materials Science, Multidisciplinary

Single ultrathin WO3 nanowire as a superior gas sensor for SO2 and H2S:Selective adsorption and distinct I-V response

Aijun Yang et al.

MATERIALS CHEMISTRY AND PHYSICS (2020)

Article Chemistry, Physical

Theoretical insights into hydrogen sensing capabilities of black phosphorene modified through ZnO doping and decoration

Mohammad Ghashghaee et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)

Article Chemistry, Physical

Highly improved carbon dioxide sensitivity and selectivity of black phosphorene sensor by vacancy doping: A quantum chemical perspective

Mohammad Ghashghaee et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)

Article Chemistry, Physical

Hydrogen detection on black phosphorene doped with Ni, Pd, and Pt: Periodic density functional calculations

Mehdi Ghambarian et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)

Article Chemistry, Multidisciplinary

Conductivity tuning of charged triazine and heptazine graphitic carbon nitride (g-C3N4) quantum dots via nonmetal (B, O, S, P) doping: DFT calculations

Mohammad Ghashghaee et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2020)

Article Engineering, Environmental

Phosphorene defects for high-quality detection of nitric oxide and carbon monoxide: A periodic density functional study

Mehdi Ghambarian et al.

CHEMICAL ENGINEERING JOURNAL (2020)

Article Chemistry, Physical

Mn-Doped black phosphorene for ultrasensitive hydrogen sulfide detection: periodic DFT calculations

Mahdi Ghadiri et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Adsorption and decomposition of metal decorated phosphorene toward H2S, HCN and NH3 molecules

Anlong Kuang et al.

APPLIED SURFACE SCIENCE (2019)

Article Chemistry, Organic

Comparative investigation of sensor application of polypyrrole for gaseous analytes

Hasnain Sajid et al.

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2019)

Article Biochemistry & Molecular Biology

Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage

Jing Wang et al.

MOLECULES (2019)

Article Materials Science, Multidisciplinary

Lanthanide-doped Sc2O3 for highly sensitive temperature sensor

Hongyuan Sha et al.

OPTICAL MATERIALS (2019)

Article Engineering, Electrical & Electronic

Observation of enhanced humidity sensing performance and structure, dielectric, optical and DC conductivity studies of scandium doped cobalt chromate

K. Manjunatha et al.

JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS (2019)

Article Chemistry, Physical

First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger

Hao Cui et al.

APPLIED SURFACE SCIENCE (2019)

Article Physics, Condensed Matter

First-principles investigation of vacancy-defected graphene and Mn-doped graphene towards adsorption of H2S

Xiaotong Jia et al.

SUPERLATTICES AND MICROSTRUCTURES (2019)

Article Multidisciplinary Sciences

A New Class of Scandium Carbide Nanosheet

Jing Wang et al.

SCIENTIFIC REPORTS (2019)

Article Materials Science, Multidisciplinary

Phosphorene as H2S and CH4 Gas Sensor

Elham Mansouri et al.

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE (2019)

Article Materials Science, Multidisciplinary

Initiation of heterogeneous Schrock-type Mo and W oxide metathesis catalysts: A quantum thermochemical study

Mohammad Ghashghaee et al.

COMPUTATIONAL MATERIALS SCIENCE (2018)

Article Chemistry, Inorganic & Nuclear

Ethene Protonation Over Silica-Grafted Metal (Cr, Mo, and W) Oxide Catalysts: A Comparative Nanocluster Modeling Study

M. Ghashghaee et al.

RUSSIAN JOURNAL OF INORGANIC CHEMISTRY (2018)

Article Materials Science, Multidisciplinary

The role of H2O and O2 molecules and phosphorus vacancies in the structure instability of phosphorene

Andrey A. Kistanov et al.

2D MATERIALS (2017)

Article Polymer Science

Photo-Induced Electron Transfer Process on Pristine and Sc-Substituted B12N12 Nanocage as H2S Chemosensor: A Fully DFT and TD-DFT Study

Fateme Rahimi et al.

JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS (2017)

Article Physics, Condensed Matter

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P. Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Chemistry, Multidisciplinary

Cluster modeling and coordination structures of Cu+ ions in Al-incorporated Cu-MEL catalysts - a density functional theory study

Mehdi Ghambarian et al.

JOURNAL OF THE MEXICAN CHEMICAL SOCIETY (2017)

Article Physics, Multidisciplinary

Magnetic engineering in 3d transition metals on phosphorene by strain

Xiaolin Cai et al.

PHYSICS LETTERS A (2017)

Article Chemistry, Analytical

Suspended black phosphorus nanosheet gas sensors

Geonyeop Lee et al.

SENSORS AND ACTUATORS B-CHEMICAL (2017)

Article Nanoscience & Nanotechnology

Control of Surface and Edge Oxidation on Phosphorene

Kaci L. Kuntz et al.

ACS APPLIED MATERIALS & INTERFACES (2017)

Review Nanoscience & Nanotechnology

A Review on Graphene-Based Gas/Vapor Sensors with Unique Properties and Potential Applications

Tao Wang et al.

NANO-MICRO LETTERS (2016)

Review Nanoscience & Nanotechnology

A Review on Graphene-Based Gas/Vapor Sensors with Unique Properties and Potential Applications

Tao Wang et al.

NANO-MICRO LETTERS (2016)

Article Chemistry, Multidisciplinary

Superior Chemical Sensing Performance of Black Phosphorus: Comparison with MoS2 and Graphene

Soo-Yeon Cho et al.

ADVANCED MATERIALS (2016)

Article Chemistry, Physical

Calcium decorated and doped phosphorene for gas adsorption

Murugan Lalitha et al.

APPLIED SURFACE SCIENCE (2016)

Article Materials Science, Multidisciplinary

H2S adsorption on graphene in the presence of sulfur: A density functional theory study

Omar Faye et al.

COMPUTATIONAL MATERIALS SCIENCE (2016)

Article Chemistry, Physical

Transition Metal and Vacancy Defect Complexes in Phosphorene: A Spintronic Perspective

Rohit Babar et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Engineering, Electrical & Electronic

Magnetron sputtering of piezoelectric AlN and AlScN thin films and their use in energy harvesting applications

Stephan Barth et al.

MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS (2016)

Article Physics, Condensed Matter

Doping behaviors of adatoms adsorbed on phosphorene

Huili Zhu et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2016)

Article Chemistry, Analytical

Highly sensitive wireless H2S gas sensors at room temperature based on CuO-SWCNT hybrid nanomaterials

Mohsen Asad et al.

SENSORS AND ACTUATORS B-CHEMICAL (2016)

Review Chemistry, Multidisciplinary

Black Phosphorus: Critical Review and Potential for Water Splitting Photocatalyst

Tae Hyung Lee et al.

NANOMATERIALS (2016)

Article Materials Science, Multidisciplinary

Exfoliated black phosphorus gas sensing properties at room temperature

M. Donarelli et al.

2D MATERIALS (2016)

Review Physics, Condensed Matter

Strain engineering in semiconducting two-dimensional crystals

Rafael Roldan et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2015)

Article Chemistry, Multidisciplinary

Hydrogen gas sensor based on metal oxide nanoparticles decorated graphene transistor

Zhangyuan Zhang et al.

NANOSCALE (2015)

Article Chemistry, Physical

Adsorption of metal adatoms on single-layer phosphorene

Vadym V. Kulish et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Multidisciplinary Sciences

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus

Jingsi Qiao et al.

NATURE COMMUNICATIONS (2014)

Article Multidisciplinary Sciences

Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene

Yongqing Cai et al.

SCIENTIFIC REPORTS (2014)

Article Chemistry, Multidisciplinary

CP2K: atomistic simulations of condensed matter systems

Juerg Hutter et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Article Materials Science, Multidisciplinary

Isolation and characterization of few-layer black phosphorus

Andres Castellanos-Gomez et al.

2D MATERIALS (2014)

Article Materials Science, Multidisciplinary

Understanding dopant and defect effect on H2S sensing performances of graphene: A first-principles study

Yong-Hui Zhang et al.

COMPUTATIONAL MATERIALS SCIENCE (2013)

Article Materials Science, Multidisciplinary

Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X = Ir, Pd, Pt and Rh): An ab initio study

N. Arikan et al.

COMPUTATIONAL MATERIALS SCIENCE (2013)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Analytical

Detection of phosgene by Sc-doped BN nanotubes: A DFT study

Javad Beheshtian et al.

SENSORS AND ACTUATORS B-CHEMICAL (2012)

Article Computer Science, Interdisciplinary Applications

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

M. Valiev et al.

COMPUTER PHYSICS COMMUNICATIONS (2010)

Review Physics, Condensed Matter

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

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Chemistry, Multidisciplinary

Mercury CSD 2.0 -: new features for the visualization and investigation of crystal structures

Clare F. Macrae et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2008)

Article Chemistry, Inorganic & Nuclear

Au3SnP7@black phosphorus:: An easy access to black phosphorus

Stefan Lange et al.

INORGANIC CHEMISTRY (2007)

Article Chemistry, Physical

Assessment and validation of a screened Coulomb hybrid density functional

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Ab initio study of CNT NO2 gas sensor

S Peng et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Effect of electric field on the global and local reactivity indices

R Parthasarathi et al.

CHEMICAL PHYSICS LETTERS (2003)