Atomic structure and ordering in semiconductor alloys

Srivastava, G. P.; Martins, José Luı́s; Zunger, Alex

doi:10.1103/physrevb.31.2561

Cited by 368 publications

(102 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…On the other hand, for GaP, Ga-O-Ga is clearly preferred over Ga-O-P by more than 0.5 eV. This can be traced to the higher strength and covalency of the Ga-O bond relative to the In-O bond in these structures, which matches the trend for the M -P bonds in the corresponding bulk materials 47 . Accordingly, we observe lower formation energies for oxygen-decorated GaP over InP at nearly all equivalent binding sites that contain M -O bonds, with the difference generally proportional to the M -O concentration (for instance, among the dense-coverage surfaces, the largest differences are found for A1, A2, A3, and Y ).…”

Section: Surface Structure and Energeticssupporting

confidence: 65%

Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces

Wood

Ogitsu

Schwegler

2012

The Journal of Chemical Physics

View full text Add to dashboard Cite

We perform density-functional theory calculations on model surfaces to investigate the interplay between the morphology, electronic structure, and chemistry of oxygen-and hydroxyl-rich surfaces of InP(001) and GaP(001). Four dominant local oxygen topologies are identified based on the coordination environment: M -O-M and M -O-P bridges for the oxygen-decorated surface; and M -[OH]-M bridges and atop M -OH structures for the hydroxyl-decorated surface (M =In,Ga). Unique signatures in the electronic structure are linked to each of the bond topologies, defining a map to structural models that can be used to aid the interpretation of experimental probes of native oxide morphology. The M -O-M bridge can create a trap for hole carriers upon imposition of strain or chemical modification of the bonding environment of the M atoms, which may contribute to the observed photocorrosion of GaP/InP-based electrodes in photoelectrochemical cells. Our results suggest that a simplified model incorporating the dominant local bond topologies within an oxygen adlayer should reproduce the essential chemistry of complex oxygen-rich InP(001) or GaP(001) surfaces, representing a significant advantage from a modeling standpoint.

show abstract

Section: Surface Structure and Energeticssupporting

confidence: 65%

Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces

Wood

Ogitsu

Schwegler

2012

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…This scheme has been applied to many semiconductors alloys [16][17][18][19][20][21][22] successfully. We calculated the equilibrium structural parameters (lattice constant and bulk modulus) for the parent binary compounds MgO, ZnO and their ternary alloy.…”

Section: Structural Propertiesmentioning

confidence: 99%

Theoretical Study on the Origins of the Gap Bowing in Mg<sub>x</sub>Zn<sub>1–x</sub>O Alloys

Aoumeur-Benkabou¹,

Ameri²,

Kadoun³

et al. 2012

MNSMS

View full text Add to dashboard Cite

The full potential linear muffin-tin orbital (FP-LMTO) method was applied to study the structural and electronic properties of the compounds MgO, ZnO and their alloy Mg x Zn 1-x O in the zincblende and NaCl structures. Results are obtained using the local density approximation (LDA), the ground-state properties like lattice constant and bulk modulus obtained agree very well with experimental and other theoretical calculations. The effect of composition on lattice constant from Vegard's law and the bulk modulus was investigated. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. It is concluded that the energy band gap bowing is primarily due to chemical charge-transfer effect. Contribution of volume deformation and structural relaxation to the gap bowing parameter is found to be very small.

show abstract

“…Анализ экспериментальных данных, полученных в работе на основе комплекса структурно-микроскопичес-ких исследований, а также сравнение полученных нами результатов с данными из ряда литературных источ-ников [1,2,5,6,12,[18][19][20] позволяют сделать следующие заключения о влиянии эффектов атомного упорядо-чения на свойства эпитаксиальных твердых раство-ров Ga x In 1−x P, выращенных когерентно на подложках GaAs(100).…”

Section: обсуждение полученных результатовunclassified

Экспериментальные исследования влияния эффектов атомного упорядочения в эпитаксиальных твердых растворах Ga-=SUB=-x-=/SUB=-In-=SUB=-1-x-=/SUB=-P на их структурные и морфологические свойства

Seredin¹,

Lenshin²,

Худяков³

et al. 2017

Физика И Техника Полупроводников

View full text Add to dashboard Cite

Комплексом структурных и микроскопических методов изучены свойства эпитаксиальных твердых растворов GaxIn1-xP с упорядоченным расположением атомов в кристаллической решетке, выращенных методом MOCVD на монокристаллических подложках GaAs(100). Показано, что в условиях когерентного роста упорядоченного твердого раствора GaxIn1-xP на GaAs(100) появление атомного упорядочения приводит к кардинальному изменению структурных свойств полупроводника по сравнению со свойствами неупорядоченных твердых растворов, среди которых изменение параметра кристаллической решетки и, как следствие, понижение симметрии кристалла, а также образование двух различных типов нанорельефа поверхности. Впервые с учетом упругих напряжений рассчитаны параметры твердых растворов GaxIn1-xP с упорядочением в зависимости от параметра порядка. Показано, что все экспериментальные результаты находятся в хорошем согласии с развитыми теоретическими представлениями. DOI: 10.21883/FTP.2017.08.44802.8480

show abstract

Atomic structure and ordering in semiconductor alloys

Cited by 368 publications

References 18 publications

Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces

Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces

Theoretical Study on the Origins of the Gap Bowing in Mg<sub>x</sub>Zn<sub>1–x</sub>O Alloys

Contact Info

Product

Resources

About

Atomic structure and ordering in semiconductor alloys

Cited by 368 publications

References 18 publications

Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces

Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces

Theoretical Study on the Origins of the Gap Bowing in Mg&lt;sub&gt;x&lt;/sub&gt;Zn&lt;sub&gt;1–x&lt;/sub&gt;O Alloys

Contact Info

Product

Resources

About

Theoretical Study on the Origins of the Gap Bowing in Mg<sub>x</sub>Zn<sub>1–x</sub>O Alloys