scholarly journals Theoretical Investigation Of Extended Defects In Group-III Nitrides

1997 ◽  
Vol 482 ◽  
Author(s):  
A. F. Wright
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Core Structure ◽  
Band Edge ◽  
Type Material ◽  
Conduction Band Edge ◽  
Extended Defects ◽  
Gap Formation ◽  
Zinc Blende ◽  
Full Core

AbstractWe have investigated two types of extended defects commonly found in AIN, GaN and InN films using density-functional techniques. First, basal-plane stacking faults have been studied for all three compounds. Stacking-fault energies were found to be largest in AIN and smallest in GaN consistent with density-functional results for their wurtzite/zinc-blende energy differences. In addition, the 4H and 6H structures were found to have lower energies than zinc blende for all three compounds. Second, we have investigated the electronic structure and formation energy for an edge dislocation in AIN. The full-core dislocation structure was found to have a filled electronic level approximately 0.55 eV above the valence-band edge and an empty level 1.4 eV below the conduction-band edge. An open-core structure was found to have filled and empty electronic levels closer to the middle of the energy gap. Formation energies for these two geometries suggest that the full-core structure would be expected to form in p-type material whereas both are expected in n-type material.

scholarly journals Phase transition-induced band edge engineering of BiVO4 to split pure water under visible light

2015 ◽  
Vol 112 (45) ◽  
pp. 13774-13778 ◽  
Author(s):  
Won Jun Jo ◽  
Hyun Joon Kang ◽  
Ki-Jeong Kong ◽  
Yun Seog Lee ◽  
Hunmin Park ◽  
...  
Keyword(s):  
Phase Transition ◽  
Visible Light ◽  
Band Gap ◽  
Conduction Band ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Pure Water ◽  
Volume Growth ◽  
Band Edge ◽  
Conduction Band Edge

Through phase transition-induced band edge engineering by dual doping with In and Mo, a new greenish BiVO4 (Bi1-XInXV1-XMoXO4) is developed that has a larger band gap energy than the usual yellow scheelite monoclinic BiVO4 as well as a higher (more negative) conduction band than H+/H2 potential [0 VRHE (reversible hydrogen electrode) at pH 7]. Hence, it can extract H2 from pure water by visible light-driven overall water splitting without using any sacrificial reagents. The density functional theory calculation indicates that In3+/Mo6+ dual doping triggers partial phase transformation from pure monoclinic BiVO4 to a mixture of monoclinic BiVO4 and tetragonal BiVO4, which sequentially leads to unit cell volume growth, compressive lattice strain increase, conduction band edge uplift, and band gap widening.

First-principles study on codoping effect to enhance photocatalytic activity of anatase TiO2

2017 ◽  
Vol 31 (06) ◽  
pp. 1750036
Author(s):  
Yujie Bai ◽  
Qinfang Zhang ◽  
Fubao Zheng ◽  
Yun Yang ◽  
Qiangqiang Meng ◽  
...  
Keyword(s):  
Visible Light ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Energy Gap ◽  
Density Functional Theory Calculations ◽  
Band Edge ◽  
Electron Hole ◽  
Functional Theory ◽  
Rich Condition

Codopant is an effective approach to modify the bandgap and band edge positions of transition metal oxide. Here, the electronic structures as well as the optical properties of pristine, mono-doped (N/P/Sb) and codoped (Sb, N/P) anatase TiO2 have been systematically investigated based on density functional theory calculations. It is found that mono-doped TiO2 exhibits either unoccupied or partially occupied intermediate state within the energy gap, which promotes the recombination of electron-hole pairs. However, the presence of (Sb, N/P) codopant not only effectively reduces the width of bandgap by introducing delocalized occupied intermediate states, but also adjusts the band edge alignment to enhance the hydrogen evolution activity of TiO2. Moreover, the optical absorption spectrum for (Sb, N/P) codoped TiO2, which is favored under oxygen-rich condition, demonstrates the improvement of its visible light absorption. These findings will promote the potential application of (Sb, N/P) codoped TiO2 photocatalysis for water splitting under visible light irradiation.

scholarly journals Theoretical investigation on $$\hbox {BeN}_{{2}}$$ monolayer for an efficient bifunctional water splitting catalyst

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
M. R. Ashwin Kishore ◽  
R. Varunaa ◽  
Amirhossein Bayani ◽  
Karin Larsson
Keyword(s):  
Water Splitting ◽  
Valence Band ◽  
Conduction Band ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Band Edge ◽  
Conduction Band Edge ◽  
Substantial Impact ◽  
Solar Hydrogen Production

AbstractThe search for an active, stable, and abundant semiconductor-based bifunctional catalysts for solar hydrogen production will make a substantial impact on the sustainable development of the society that does not rely on fossil reserves. The photocatalytic water splitting mechanism on a $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer has here been investigated by using state-of-the-art density functional theory calculations. For all possible reaction intermediates, the calculated changes in Gibbs free energy showed that the oxygen evolution reaction will occur at, and above, the potential of 2.06 V (against the NHE) as all elementary steps are exergonic. In the case of the hydrogen evolution reaction, a potential of 0.52 V, or above, was required to make the reaction take place spontaneously. Interestingly, the calculated valence band edge and conduction band edge positions for a $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer are located at the potential of 2.60 V and 0.56 V, respectively. This indicates that the photo-generated holes in the valence band can oxidize water to oxygen, and the photo-generated electrons in the conduction band can spontaneously reduce water to hydrogen. Hence, the results from the present theoretical investigation show that the $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer is an efficient bifunctional water-splitting catalyst, without the need for any co-catalyst.

Electronic Structure of Beryllium, Magnesium and Silicon Impurity in Cubic Gallium Nitride

1996 ◽  
Vol 423 ◽  
Author(s):  
V. A. Gubanov ◽  
E. Pentaleri ◽  
C. Y. Fong ◽  
B. M. Klein
Keyword(s):  
Tight Binding ◽  
Band Edge ◽  
Conduction Band Edge ◽  
Impurity States ◽  
Type Conductivity ◽  
Zinc Blende ◽  
Density Maps ◽  
Densities Of States ◽  
P Type ◽  
Silicon Impurity

AbstractBeryllium (Be), magnesium (Mg) and silicon (Si) impurities in zinc-blende galliumnitride (c-GaN) are investigated by the tight binding-linear combination muffin-tin orbitals (TBLMTO) method using a 64-atom supercell. Be and Mg impurities at a Ga site, respectively induce partially empty acceptor-like bands at the valence band edge, which result in p-type conductivity of doped c-GaN. Si impurity in the Ga sublattice creates a partially occupied impurity subband overlapping with the conduction band edge and is responsible for the measured n-type conductivity. The impurity levels of a Si at a N site are located deep in the gap and do not influence much the conductivity of c-GaN. The shell-projected, total and partial densities of states and the charge density maps are used to elucidate the energy and spatial localizations of the impurity states

Simulation BeSe Nanowires in Two Phasese Zinc-Blende and Wurtzite Using Density Functional Theory

2011 ◽  
Vol 110-116 ◽  
pp. 1264-1269
Author(s):  
Mina Alimohammadi ◽  
Ali Mokhtari
Keyword(s):  
Density Functional Theory ◽  
Cohesive Energy ◽  
Density Functional ◽  
Energy Gap ◽  
Side Surface ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Bulk State ◽  
Zinc Blende ◽  
Two Phases

In this work, we are reporting on the simulation of the beryllium selenide (BeSe) nanowires (NWs) by computational package Q-Espresso / PWSCF according to the ab-initio calculations. Structural and electronic properties, including cohesive energy and Density Of State (DOS) BeSe NWs in two phases on the zinc–blende (ZB) and wurtzite (WZ), using density functional theory based on pseudo-potential approximation and generalized gradient approximation (GGA) up to 20 angstrom in diameter has been calculated. Due to dangling bonds (DBs) in the side surface NWs, cohesive energy is obtained less than the amount of this energy in bulk state of this compound, but with increasing diameter of NWs, the amount of this energy will approach to the bulk state. Comparison of cohesive energy with beryllium selenide NWs in two phases, we find these NWs in WZ phase is more stable and have good compatibility for this result with other results in NWs of similar compounds. The value of energy gap in these NWs on various diameters is obtained less than the amount of the bulk state. It is observed that by increasing the diameter of NWs, the cohesive energy approaches to its value in bulk state.

scholarly journals First principles calculations of Al AsxP1-x ternary nanocrystal alloying composition

2019 ◽  
Vol 15 (33) ◽  
pp. 54-62
Author(s):  
Mohammed T. Hussein
Keyword(s):  
Ab Initio ◽  
Lattice Constant ◽  
Density Functional ◽  
Energy Gap ◽  
Aluminum Arsenide ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Zinc Blende ◽  
Ab Initio Dft

III-V zinc-blende AlP, AlAs semiconductors and their alloy Aluminum Arsenide phosphide Al AsxP1-x ternary nanocrystals have been investigated using Ab- initio density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA) level with STO-3G basis set coupled with large unit cell method (LUC). The dimension of crystal is found around (1.56 – 2.24) nm at a function of increasing the sizes (8, 16, 54, 64) with different concentration of arsenide (x=0, 0.25, 0.5, 0.75 and 1) respectively. Gaussian 03 code program has been used throughout this study to calculate some of the physical properties such as the electronic properties energy gap, lattice constant, valence and conduction band as well as density of state. Results show that the lattice constant increases with the increasing in the arsenide concentration in the alloy. The total energy, cohesive energy, electron affinity and ionization potential as well as ionicity for these concentrations have been reported.

scholarly journals Effect of Beryllium and Magnesium Doped Stanene Single Layer on Structural and Electronic Properties Using Density Functional Theory as Implemented in Quantum ESPRESSO

2021 ◽  
Author(s):  
Alhassan Shuaibu ◽  
Yakubu Tanko ◽  
Zainab Abdurrahman ◽  
Abdullahi Lawal ◽  
Maharaz Nasir
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Fermi Level ◽  
Band Gap ◽  
Density Functional ◽  
Energy Gap ◽  
Single Layer ◽  
Quantum Spin ◽  
Band Edge ◽  
Functional Theory

Stanene is a quantum spin hall insulator and a favourable material for electronic and optoelectronic devices. Density functional theory (DFT) calculations are performed to study the band gap opening in stanene by investigating the effect of beryllium and magnesium doped stanene single layer to study the electronic and structural properties in stanene. The electronic band energy of pure stanene without spin orbit coupling (SOC) appear to show no energy gap at the Fermi level showing that stanene is a gapless material with Dirac cones at the K point and the band gap opens by a gap of 0.08 eV is opened at the K point. The electronic structure of Be and Mg doped stanene shows that the Fermi level is shifted towards the valance band edge when compared to pure stanene. We have considered 6.25, 12.5, 18.75 and 25% of both Be and mg doping. The electronic structure of Be doped stanene show that the Fermi level is shifted towards the valance band edge when compared to pure stanene. The Dirac point of stanene locates at Γ shifted by 0.38 and 0.51eV for 6.25 and 12.5 %, an energy band gap of 0.27 and 0.50 eV were obtained above the Fermi level for 6.25 and 12.5% respectively. In the case of Mg, the bandgap remains slightly above the Fermi-level and amounts to 0.34 eV for 6.25 % and 0.43eV for 12.5 %, in the case of 18.75 and 25 % the Dirac cone disappear completely, an energy gap of 0.28 eV and 0.60 eV were obtained above the Fermi level for 6.25 and 12.5% respectively, our findings show that the band gap of stanene open at 12.5% doping concentration of both Be and Mg impurities. These obtained band-gap value seem to be sufficient for use of alkaline earth metal doped stanene in optoelectronic and such applications where stanene is incapacitate for its use to switch on/off devices.

Electronic Structure of Complex Bismuth Chalcogenides and Other Narrow-Gap Thermoelectric Materials

1998 ◽  
Vol 545 ◽  
Author(s):  
S. D. Mahanti ◽  
P. Larson ◽  
Duck-Young Chung ◽  
S. Sportouch ◽  
M. G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Thermoelectric Materials ◽  
Density Functional ◽  
Energy Gap ◽  
Full Potential ◽  
Narrow Gap ◽  
Gap Formation ◽  
Generalized Gradient ◽  
Physical Reason

AbstractThere is considerable current effort to discover new thermoelectric materials with a high figure of merit Z. Some of these new materials are narrow-gap semiconductors with rather complex crystal structures. In this paper we discuss the results of electronic structure calculations in two classes of such systems. The first class consists of BaBiTe3, a structural and chemical derivative of the well-studied Bi2Te3. Similarities and differences in the band structures of these two systems are discussed. The second class consists of half-Heusler or “stuffed”-NaCl compounds MNiX, where M is Y, La, Lu, Yb, and X is a pnictogen; As, Sb, Bi. To understand the physical reason behind the energy gap formation, we compare the electronic structure of YNiSb with that of an isoelectronic system ZrNiSn, another isostructural compound of thermoelectric interest. These calculations were carried out within density functional theory (in generalized gradient approximation) using self-consistent full-potential LAPW method. Energy gaps and effective masses associated with the conduction band minimum and valence band maximum have been calculated and these quantities have been used to estimate transport properties. Large room temperature thermopower values in Bi2Te3 and BaBiTe3 can be understood in terms of multiple conduction and valence band extrema whereas similar large values in ZrNiSn and other half-Heusler compounds can be ascribed to large electron and hole effective mass.

Electronic and Elastic Properties of TlX (X = N, P, As and Sb) in Zinc-Blende Structure

2019 ◽  
Vol 297 ◽  
pp. 82-94
Author(s):  
Amira El Hassasna ◽  
Abderrachid Bechiri
Keyword(s):  
Elastic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Local Density ◽  
Lattice Parameter ◽  
Full Potential ◽  
Generalized Gradient ◽  
Plane Wave Method ◽  
Zinc Blende ◽  
Linearized Augmented Plane Wave

In this work we investigated the structural, electronic and elastic properties of TlN, TlP, TlAs and TlSb compounds in the zinc-blende phase, the lattice parameter, bulk modulus, band structure, and elastic constants have been calculated by employing the full potential linearized augmented plane wave method based on density functional theory of the exchange-correlation potentials including local density approximation, PBE generalized gradient, and Wu-Cohen generalized gradient are used. Furthermore, the modified Backe-Johnson (mBJ) potential has been utilized for the calculation of the energy gap. The present results are compared with other available theoretical values obtained.

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