How to develop a new, efficient photo catalyst is still a big challenge to us. A suitable band gap is the key for light absorption of semiconductor. Herein, an innovative anion intercalation strategy is, for the first time, developed to regulate the energy band of semiconductor. Typically, we introduce a layered sulfate compound (Bi2O(OH)2SO4) as a new photo catalyst, which has not been known b...

First principles calculations of L3 XANES/ELNES of GaN and InN with both wurtzite and zinc-blende structures have been made using OLCAO (orthogonalized linear combinations of atomic orbitals) method. Supercells with more than 100 atoms were employed. A core-hole was rigorously included in the calculation, and the photo absorption cross section (PACS) between the initial and final states was com...

The extracted mobilities from MoS2 devices are usually much lower than the theoretical value. Without understanding the origin of mobility killers (surrounding dipoles/traps) and the effects of substrate passivation treatments, it is difficult to improve transport properties. This work presents a study of the interfaces between MoS2 and its surroundings (substrates/dielectrics) using density fu...

We evaluate the reactivity of Au surface towards H2 and compared with Ag, Cu, Pt surfaces. The is represented by dissociation energy over each surface. Their energies were calculated based on DFT calculation PBE functional PAW pseudopotential. results show that most reactive, followed PDOS illustrates d-band center above Fermi level only which indicates it reactive H2. adsorbate charge shows Cu...

Silicon is one of the most famous elements in semiconductor technology, which used solar cells, IC, diodes, transistors etc. has different crystals and amorphous structures, while electronic structures crystalline are calculated, with experimental computational methods. These crystallines made from same element but have properties. As Fd3m Fm3m similar Si crystal structure, In this work, we cal...

Adsorption mineralization of gold is an important mechanism under epigenetic and low temperature conditions. In this paper, a plane-wave pseudopotential method based on density functional theory (DFT) used to explore the adsorption surface pyrite. Among three surfaces pyrite, energies (100), (111), (210) are 1.0508, 1.5337, 1.8255 J∙m2, respectively, (100) most stable in thermodynamic state. Th...

Graphite felt is a widely used electrode material for vanadium redox flow batteries. Electrode activation leads to the functionalization of graphite surface with epoxy, OH, C=O, and COOH oxygenic groups changes carbon morphology electronic structure, thereby improving electrode's electroactivity relative untreated graphite. In this study, density functional theory (DFT) calculations are conduct...