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In order to study the novel gas detection or sensing applications of gallium nitride monolayer (GaN-ML), we mainly focused on the structural, energetic, electronic and magnetic properties of toxic gas molecules (CO, NO) adsorbed on…
Oxide electronics provide the key concepts and materials for enhancing silicon-based semiconductor technologies with novel functionalities. However, a basic but key property of semiconductor devices still needs to be unveiled in its oxidic…
First principles calculations based on density functional theory (DFT) are performed to study the electronic properties of Mg acceptors in AlN at the presence of oxygen. It is found that Mg and O tend to form complexes like Mg-O, Mg$_2$-O,…
We used density functional theories (DFT) to investigate the properties of Au2O and Au2O3-x (x = 00.08) to reveal their remarkable functionalities. Hybrid functional theories accurately estimate the band gap (Eg) of oxides, and the present…
In2O3 is an n-type transparent semiconducting oxide possessing a surface electron accumulation layer (SEAL) like several other relevant semiconductors, such as InAs, InN, SnO2, and ZnO. Even though the SEAL is within the core of the…
Mott physics is characterized by an interaction-driven metal-to-insulator transition in a partially filled band. In the resulting insulating state, antiferromagnetic orders of the local moments typically develop, but in rare situations no…
The insulating state is one of the most basic electronic phases in condensed matter. This state is characterised by an energy gap for electronic excitations that makes an insulator electrically inert at low energy. However, for complex…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
We report on our investigation of the electrical properties of metal/Al2O3/GaN metal-insulator-semiconductor (MIS) capacitors. We determined the conduction band offset and interface charge density of the alumina/GaN interface by analyzing…
Composite oxides have been indeed proved to be valuable materials in optoelectronic applications. The combination of indium oxide and gallium oxide and other materials can lead to enhanced optical and electronic properties, making them…
Atomically thin oxides are increasingly recognized as an emerging class of 2D materials, yet their multifunctional properties have been far less investigated compared to other layered materials. Among these, gallium oxide is distinguished…
Optical inspection has long served as a cornerstone non-destructive method in semiconductor wafer manufacturing, particularly for surface and defect analysis. However, conventional techniques such as bright-field and dark-field scattering…
The effect of vacancy and water adsorption on the electronic structure of semiconducting 2D trichalcogenide material CrPX$_3$ (X: S, Se) is studied using state-of-the-art density functional theory (DFT) approach. It is found that chalcogen…
Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the dominant type of defect in these materials but a fundamental…
The two-dimensional electron system found between LaAlO3 and SrTiO3 hosts a variety of physical phenomena that can be tuned through external stimuli. This allows for electronic devices controlling magnetism, spin-orbit coupling, and…
Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and…
V2O3 is the prototype system for the Mott transition, one of the most fundamental phenomena of electronic correlation. Temperature, doping or pressure induce a metal to insulator transition (MIT) between a paramagnetic metal (PM) and a…
Transition metal oxides display a great variety of quantum electronic behaviours where correlations often play an important role. The achievement of high quality epitaxial interfaces involving such materials gives a unique opportunity to…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…