Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods

Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation

(2020) Zhan Qu et al.   Materials

Role of Heterojunction in Charge Carrier Separation in Coexposed Anatase (001)–(101) Surfaces

(2019) Giovanni Di Liberto et al.   Journal of Physical Chemistry Letters

Interfacial structure and properties of TiO2 phase junction studied by DFT calculations

(2019) Yong-Dong Zhou et al.   APPLIED SURFACE SCIENCE

Accurate and efficient band-offset calculations from density functional theory

(2018) L. Weston et al.   COMPUTATIONAL MATERIALS SCIENCE

Favourable band edge alignment and increased visible light absorption in β -MoO 3 / α -MoO 3 oxide heterojunction for enhanced photoelectrochemical performance

(2018) Nisha Kodan et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Approaching Topological Insulating States Leads to High Thermoelectric Performance in n-Type PbTe

(2018) Yu Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

(0001) Interfaces between M2O3 corundum oxides (M = Al, Ti, V, Cr, Fe).

(2018) H.-L.T. Le et al.   SURFACE SCIENCE

Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis

(2017) Kyoung Chul Ko et al.   Journal of Physical Chemistry Letters

First principles calculations of La2O3/GaAs interface properties under biaxial strain and hydrostatic pressure

(2017) Li-Bin Shi et al.   PHYSICA B-CONDENSED MATTER

Charge transport, interfacial interactions and synergistic mechanisms in BiNbO4/MWO4 (M = Zn and Cd) heterostructures for hydrogen production: insights from a DFT+U study

(2017) Francis Opoku et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simulation of planar Si/Mg 2 Si/Si p-i-n heterojunction solar cells for high efficiency

(2017) Quanrong Deng et al.   SOLAR ENERGY

DFT investigation into the underperformance of sulfide materials in photovoltaic applications

(2017) Lee A. Burton et al.   Journal of Materials Chemistry A

Band Alignment at Heteroepitaxial Perovskite Oxide Interfaces. Experiments, Methods, and Perspectives

(2017) Alessio Giampietri et al.   Advanced Materials Interfaces

Optical band structure and photogenerated carriers transfer dynamics in FTO/TiO 2 heterojunction photocatalysts

(2016) Linpeng Jiang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Resolving the Controversy about the Band Alignment between Rutile and Anatase: The Role of OH–/H+ Adsorption

(2015) Jolla Kullgren et al.   Journal of Physical Chemistry C

Self-consistent relativistic band structure of theCH3NH3PbI3perovskite

(2014) E. Menéndez-Proupin et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications

(2013) Jacky Even et al.   Journal of Physical Chemistry Letters

Band alignment of rutile and anatase TiO2

(2013) David O. Scanlon et al.   NATURE MATERIALS

Band structures and nitrogen doping effects in zinc titanate photocatalysts

(2012) José C. Conesa   CATALYSIS TODAY

Modeling with Hybrid Density Functional Theory the Electronic Band Alignment at the Zinc Oxide–Anatase Interface

(2012) José C. Conesa   Journal of Physical Chemistry C

New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

(2012) R. Ramprasad et al.   PHYSICAL REVIEW LETTERS

Native defects in Al2O3 and their impact on III-V/Al2O3 metal-oxide-semiconductor-based devices

(2011) J. R. Weber et al.   JOURNAL OF APPLIED PHYSICS

High-Efficiency Dye-Sensitized Solar Cell with Three-Dimensional Photoanode

(2011) Nicolas Tétreault et al.   NANO LETTERS

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques et al.   PHYSICAL REVIEW B

The -reconstructed cleavage surface of diamond: A challenging test for experiment and theory

(2009) G. Bussetti et al.   SUPERLATTICES AND MICROSTRUCTURES

Semi-empirical tight binding modelling of CdSTe/CdTe, ZnSSe/ZnSe and ZnSSe/ CdSe heterostructures

(2008) Özden Akinci et al.   THIN SOLID FILMS