The electronic band structure of III (in, al, ga)-v (n, as, sb) compounds and ternary alloys

Download

index.pdf

Date

2005

Author

Mohammad, Rezek Mahmoud Salim

Metadata

Show full item record

Item Usage Stats

266
views

114
downloads

In this work, the electronic band structure of III (In, Al, Ga) - V (N, As, Sb) compounds and their ternary alloys have been investigated by density functional theory (DFT) within generalized gradient approximation (GGA) and empirical tight binding (ETB) calculations, respectively. The present DFT-GGA calculations have shown direct band gap structures in zinc-blende phase for InN, InAs, InSb, GaN, and GaAs. However, indirect band gap structures have been obtained for cubic AlN, AlSb and AlAs com- pounds; here, the conduction band minima of both AlN and AlAs are located at X symmetry point, while that of AlSb is at a position lying along Gamma- X direction. An important part of this work consists of ETB calculations which have been parameterized for sp3d2 basis and nearest neighbor interactions to study the band gap bowing of III(In; Al)- V(N; As; Sb) ternary alloys. This ETB model provides a satisfactory electronic properties of alloys within reasonable calculation time compared to the calculations of DFT. Since the present ETB energy parameters reproduce successfully the band structures of the compounds at Ł and X symme- try points, they are considered reliable for the band gap bowing calculations of the ternary alloys. In the present work, the band gap engineering of InNxAs1Łx, InNxSb1Łx, InAsxSb1Łx, Al1ŁxInxN, Al1ŁxInxSb and Al1ŁxInxAs alloys has been studied for total range of constituents (0 < x < 1). The downward band gap bowing seems the largest in InNxAs1Łx alloys among the alloys considered in this work. A metallic character of InNxAs1Łx, InNxSb1Łx and InAsxSb1Łx has been ob- tained in the present calculations for certain concentration range of constituents (N; As) as predicted in the literature. Even for a small amount of contents (x), a decrease of the electronic e®ective mass around Ł symmetry point appears for InNxAs1-x, InNxSb1-x and InAsxSb1-x alloys

Subject Keywords

Elementary Particle Physics.

URI

http://etd.lib.metu.edu.tr/upload/12606292/index.pdf
https://hdl.handle.net/11511/15294

Collections

Graduate School of Natural and Applied Sciences, Thesis

Suggestions

OpenMETU
Core

Dualisation of supergravity theories Yılmaz, Nejat Tevfik; Sarıoğlu, Bahtiyar Özgür; Department of Physics (2004) By using the Kaluza-Klein reduction, the derivation of the maximal supergravities from the D=11 supergravity theory, as well as the Abelian Yang-Mills supergravities from the D=10 type I supergravity theory are discussed. After a thorough review of the symmetric spaces the symmetric space sigma model is studied in detail. The first-order formulation of both the pure and the matter coupled symmetric space sigma model is presented in a general formalism. The dualisation of the non-gravitational Bosonic sector...
The electronic band structure of AlN, AlSb, AlAs and their ternary alloys with In Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2006-09-10) The electronic band structure of AlN, AlSb, AlAs and their ternary alloys with In has been investigated by ETB. The ETB method has been formulated for sp(3)d(2) basis and nearest neighbor interactions of the compounds and its energy parameters have been derived from the results of the present first principles calculations carried on AlN, AjSb and AlAs. It has been found that the present ETB energy parameters can produce the band structure of the compounds and their ternary alloys with In successfully.
FIRST-PRINCIPLES CALCULATIONS FOR THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ScxAl1-xN ALLOYS Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2013-10-01) The first-principles calculations based on Density Functional Theory (DFT) within generalized gradient approximation (GGA) of Engel-Vosko-Perdew-Wang and modified exact exchange potential of Becke-Johnson have been introduced for the structural and electronic properties of the ScxAl1-xN alloys, respectively. The present lattice constants calculated for the ScAlN alloys and the end compounds (AlN and ScN) are found to be in very good agreement with the available experimental and theoretical ones. The stable ...
The electronic band structures of InNxAs1-x, InNxSb1-x and InAsxSb1-x, alloys Mohammad, Rezek; Katırcıoğlu, Şenay (Elsevier BV, 2009-02-05) The band cap bowings of InNxAs1-x, InNxSb1-x, and InAsxSb1-x alloys defined by the optimized lattice constants are investigated using empirical tight binding (ETB) method. The present ETB energy parameters which take the nearest neighbor interactions into account with sp(3)d(2) basis are determined to be sufficient to provide a typical feature for the band gap bowings of the alloys. The band gap bowing parameter is found to be relatively large in both InNxAs1-x and InNxSb1-x compared to InAsxSb1-x alloys. M...
The electronic and elasticity properties of new half-metallic chalcogenides Cu(3)TMCh(4) (TM = Cr, Fe and Ch = S, Se, Te): an ab initio study ERKİŞİ, AYTAÇ; SÜRÜCÜ, GÖKHAN (Informa UK Limited, 2019-02-16) The ternary copper-based chalcogenides Cu(3)TMCh(4) (TM = Cr, Fe and Ch = S, Se, Te), which have simple cubic (SC) crystal structure and conform to space group with 215 space number, have been investigated by spin-polarised generalised gradient approximation (GGA) in the framework of density functional theory (DFT). All systems have been considered in ferromagnetic (FM) order. The mechanical and thermal properties and the electronic band structures of these systems have been investigated after the well-opti...

Citation Formats

R. M. S. Mohammad, “The electronic band structure of III (in, al, ga)-v (n, as, sb) compounds and ternary alloys,” Ph.D. - Doctoral Program, Middle East Technical University, 2005.