Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations

Hydrogen trapping and storage in the group IVB-VIB transition metal carbides

(2022) Rofiques Salehin et al.   MATERIALS & DESIGN

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

Strain-tunable electronic and optical properties of Zr2CO2 MXene and MoSe2 van der Waals heterojunction: A first principles calculation

(2021) Xiao-Hong Li et al.   APPLIED SURFACE SCIENCE

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

DFT investigation on direct Z-scheme photocatalyst for overall water splitting: MoTe2/BAs van der Waals heterostructure

(2021) Moyun Cao et al.   APPLIED SURFACE SCIENCE

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

Electronic structure calculations of twisted multi-layer graphene superlattices

(2020) Georgios A Tritsaris et al.   2D Materials

Giant tunability in electrical contacts and doping via inconsiderable normal electric field strength or gating for a high-performance in ultrathin field effect transistors based on 2D BX/graphene (X = P, As) van der Waals heterobilayer

(2020) Manish Kumar Mohanta et al.   APPLIED SURFACE SCIENCE

Heterobilayer CaS/CaSe: A promising sensor for environmental toxic NO2 gas with high selectivity and sensitivity

(2020) Kaptan Rajput et al.   APPLIED SURFACE SCIENCE

First-principle study of electronic and optical properties of two-dimensional materials-based heterostructures based on transition metal dichalcogenides and boron phosphide

(2019) Kai Ren et al.   APPLIED SURFACE SCIENCE

Band alignment determination of bulk h-BN and graphene/h-BN laminates using photoelectron emission microscopy

(2019) Shuichi Ogawa et al.   JOURNAL OF APPLIED PHYSICS

Tunable electronic and optical properties of arsenene/MoTe2 van der Waals heterostructures

(2019) Jiangtao Liu et al.   VACUUM

First-principles study of electronic, optical and thermal transport properties of group III–VI monolayer MX (M = Ga, In; X = S, Se)

(2019) Huimin Wang et al.   JOURNAL OF APPLIED PHYSICS

Two-dimensional graphyne-like carbon nitrides: Moderate band gaps, high carrier mobility, high flexibility and type-II band alignment

(2019) Siyun Qi et al.   CARBON

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

Coulomb effects on topological band inversion in the moiré of WSe2/BAs heterobilayer

(2019) Qizhong Zhu et al.   2D Materials

Transition metal carbide catalysts for biomass conversion: A review

(2019) Jifeng Pang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Electronic and optical properties of van der Waals heterostructures of g-GaN and transition metal dichalcogenides

(2019) Zhen Cui et al.   APPLIED SURFACE SCIENCE

Electric field and strain effects on the electronic and optical properties of g-C3N4/WSe2 van der Waals heterostructure

(2019) Jiaxin Ye et al.   APPLIED SURFACE SCIENCE

Semiconductor-metal transition in multi-layer sandwiched BAs/BP heterostructures induced by BP intercalation

(2019) Xinyue Dai et al.   APPLIED SURFACE SCIENCE

Elastic anisotropy measure for two-dimensional crystals

(2019) Ruishan Li et al.   Extreme Mechanics Letters

Van der Waals epitaxy of two-dimensional single-layer h-BN on graphite by molecular beam epitaxy: Electronic properties and band structure

(2018) Debora Pierucci et al.   APPLIED PHYSICS LETTERS

MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study

(2018) Sake Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin polarization and spin channel reversal in graphitic carbon nitrides on top of an α-Fe2O3(0001) surface

(2018) Jiawei Jiang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure, optical and photocatalytic performance of SiC–MX2 (M = Mo, W and X = S, Se) van der Waals heterostructures

(2018) H. U. Din et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High thermal conductivity in cubic boron arsenide crystals

(2018) Sheng Li et al.   SCIENCE

Electronic and optical properties of heterostructures based on transition metal dichalcogenides and graphene-like zinc oxide

(2018) Sake Wang et al.   Scientific Reports

Electronic, photocatalytic, and optical properties of two-dimensional boron pnictides

(2018) Huabing Shu et al.   JOURNAL OF MATERIALS SCIENCE

Theoretical Design of an InSe/GaTe vdW Heterobilayer: A Potential Visible-Light Photocatalyst for Water Splitting

(2018) Yingcai Fan et al.   Journal of Physical Chemistry C

A type-II GeSe/SnS heterobilayer with a suitable direct gap, superior optical absorption and broad spectrum for photovoltaic applications

(2017) Congxin Xia et al.   Journal of Materials Chemistry A

Sensitized monolayer MoS2 phototransistors with ultrahigh responsivity

(2017) Yujue Yang et al.   Journal of Materials Chemistry C

Type-I van der Waals heterostructure formed by MoS2 and ReS2 monolayers

(2017) Matthew Z. Bellus et al.   Nanoscale Horizons

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

2D materials and van der Waals heterostructures

(2016) K. S. Novoselov et al.   SCIENCE

Antimonene: a monolayer material for ultraviolet optical nanodevices

(2016) Deobrat Singh et al.   Journal of Materials Chemistry C

Two-dimensional transition metal dichalcogenide (TMD) nanosheets

(2015) Manish Chhowalla et al.   CHEMICAL SOCIETY REVIEWS

Thermoelectric Response of Bulk and Monolayer MoSe2 and WSe2

(2015) S. Kumar et al.   CHEMISTRY OF MATERIALS

Spectroscopic Signatures for Interlayer Coupling in MoS2–WSe2 van der Waals Stacking

(2014) Ming-Hui Chiu et al.   ACS Nano

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility

(2014) Han Liu et al.   ACS Nano

Transient Absorption Microscopy of Monolayer and Bulk WSe2

(2014) Qiannan Cui et al.   ACS Nano

WS2 As an Excellent High-Temperature Thermoelectric Material

(2014) Appala Naidu Gandi et al.   CHEMISTRY OF MATERIALS

Tuning the band structure, magnetic and transport properties of the zigzag graphene nanoribbons/hexagonal boron nitride heterostructures by transverse electric field

(2014) V. V. Ilyasov et al.   JOURNAL OF CHEMICAL PHYSICS

Black phosphorus field-effect transistors

(2014) Likai Li et al.   Nature Nanotechnology

New manifold two-dimensional single-layer structures of zinc-blende compounds

(2014) Chuan-Jia Tong et al.   Journal of Materials Chemistry A

First-row transition metal dichalcogenide catalysts for hydrogen evolution reaction

(2013) Desheng Kong et al.   Energy & Environmental Science

Role of Metal Contacts in Designing High-Performance Monolayer n-Type WSe2 Field Effect Transistors

(2013) Wei Liu et al.   NANO LETTERS

Atomic-layer triangular WSe2sheets: synthesis and layer-dependent photoluminescence property

(2013) Kai Xu et al.   NANOTECHNOLOGY

Van der Waals heterostructures

(2013) A. K. Geim et al.   NATURE

Synthesis and Characterization of a p-Type Boron Arsenide Photoelectrode

(2012) Shijun Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanical properties of graphene and boronitrene

(2012) R. C. Andrew et al.   PHYSICAL REVIEW B

Electronic and optical properties of BAs under pressure

(2011) A. Boudjemline et al.   PHYSICA B-CONDENSED MATTER

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