相关论文: Defect energetics and electronic structures of As-…

Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…

II-oxide and III-nitride semiconductors doped by nonmagnetic 2p light elements are investigated as potential dilute magnetic semiconductors (DMS). Based on our first-principle calculations, nitrogen doped ZnO, carbon doped ZnO, and carbon…

We investigate the effect of basal-plane stacking faults on the structural, electronic, and polarization properties of wurtzite GaN and ZnO. This theoretical study is performed within density-functional theory (DFT) using periodic hexagonal…

The ternary semiconductors NiZrSn and CoZrBi with C1_b crystal structure are introduced by calculating their basic structural, electronic and phononic properties using density functional theory. Both the gradient-corrected PBE functional…

We investigate the electronic structure and defect properties of Sn- and Ge- doped ZnTe by first-principles calculations within the DFT+$GW$ formalism. We find that $(\text{Sn}_\text{Zn})$ and $(\text{Ge}_\text{Zn})$ introduce isolated…

The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in…

A near-band-edge bluish electroluminescence (EL) band centered at around 440 nm was observed from ZnO p-i-n homojunction diodes through a semi-transparent electrode deposited on the p-type ZnO top layer. The EL peak energy coincided with…

In recent times, two dimensional (2D) ZnO has attracted a great attention in the field of nano-research due to its extraordinary electronic, thermal and optical properties. In this paper, we have explored the effects of halogen impurity…

In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

EuCd_{2}As_{2} has attracted considerable interest as one of the few magnetic Weyl semimetal candidate materials, although recently there have been emerging reports that claim it to have a semiconducting electronic structure. To resolve…

Previous luminescence and absorption experiments in Co-doped ZnO revealed two ionization and one intrashell transition of $d(\textrm{Co}^{2+})$ electrons. Those optical properties are analyzed within the generalized gradient approximation…

Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…

$\beta$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes. In this work, the electronic structure of a series of ordered and disordered…

When electron doped, the layered transition metal nitrides ${\cal T}$NCl (${\cal T}$ = group IVB transition metal ion) become impressive superconductors with critical temperature T$_c$= 15-26K. Here we take the most studied member, ZrNCl,…

Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…

Native and hydrogen-plasma induced shallow traps in hydrothermally grown ZnO crystals have been investigated by charge-based deep level transient spectroscopy (Q-DLTS), photoluminescence and cathodoluminescence microanalysis. The as-grown…

ZrNiSn and related half Heusler compounds are candidate materials for efficient thermoelectric energy conversion with a reported thermoelectric figure-of-merit of n-type ZrNiSn exceeding unity. Progress on p-type materials has been more…

The hydrogen interstitial and the substitutional Al_Zn, Ga_Zn and In_Zn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first principles calculations that…