Engineering topics

Berding, M. A.

Publications and source records attributed to Berding, M. A..

13 records

NASA NTRS1990

Vacancy formation and extraction energies in semiconductor compounds and alloys

A model for calculating the extraction energies and vacancy-formation energies in diamond-cubic and zinc-blende semiconductors is developed on the basis of Harrison's (1980, 1983) tight-binding theory. The extraction energies provide a reference from which other final states of the removed atoms can be calculated. The results of calculations show that, in a given compound, the calculated extraction energies are larger for the anion than for the cation, with the difference between the cation and the anion being larger in the II-VI than in the III-V compounds. This is in agreement with experimental results.

Berding, M. A.↗

NASA NTRS1990

Energetics of molecular-beam epitaxy models

The removal energies of constituent atoms from various unreconstructed semiconductor surfaces are calculated using a Green function method. An efficient difference-equation approach within the second-neighbor tight-binding model is employed. For a compound AB, binding energies for the A and B atoms on the (111), (-1 -1 -1), (100), and (110) surfaces are calculated. Analyses are made of the energy to remove an atom from the nearly full surface and from the nearly empty surface. Results are presented for Si, GaAs, CdTe, and HgTe; and the surface sublimation energies are found to depend on surface coverage and do not display a simple linear relationship to the number of bonds broken, as is often assumed in modeling growth by MBE.

Krishnamurthy, Srinivasan↗

NASA NTRS1990

Semiconductor surface sublimation energies and atom-atom interactions

The energy required to remove an atom from semiconductor surfaces is calculated using a Green's-function approach. Contrary to intuition, it is found that, in some cases, less energy is needed to remove an atom from the nearly full surface than from a nearly empty surface. The results are explained in terms of the relative energies of anion and cation dangling bonds, and the charge transfers between them. The deducted effective pair-interaction energies and their effects on surface morphology and growth perfection are discussed.

Krishnamurthy, Srinivasan↗

NASA NTRS1989

Correlations and alloy properties - Growth, vacancies, surface segregation

The aspects of bonding interaction mechanisms which have an impact on the correlation state of alloy semiconductors are demonstrated. The effect of the correlation state on liquidus and solidus curves, on surface segregation, and on vacancy densities is deduced. Vacancy energies for several alloys are presented, and tentative conclusions are drawn about their effects on diffusion, doping, and ion beam processing. Features of the theory of surface segregation in semiconductor alloys are then presented.

Sher, A.↗

NASA NTRS1988

Phase diagrams and microscopic structures of (Hg,Cd)Te, (Hg,Zn)Te, and (Cd,Zn)Te alloys

A cluster theory based on the quasi-chemical approximation has been applied to study the local correlation bond-length distribution, and phase diagrams of the II-VI pseudobinary alloys Hg(1 - x)Cd(x)Te, Hg(1 - x)Zn(x)Te, and Cd(1 - x)Zn(x)Te. The cluster energy is calculated by letting it relax in some effective alloy medium and then considering the contributions from the strain and chemical energies. Two different models are presented to simulate the alloy medium. While both models show that all three alloys have nearly random distributions, the signs of the local correlation prove to be sensitive to the alloy medium chosen for the energy calculation. Good agreement is found between experiment and the bond lengths and phase diagrams in both models.

Patrick, R. S.↗

NASA NTRS1988

Structural properties of bismuth-bearing semiconductor alloys

The structural properties of bismuth-bearing III-V semiconductor alloys InPBi, InAsBi, and InSbBi were studied theoretically. Bond energies, bond lengths, and strain coefficients were calculated for pure AlBi, GaBi, and InBi compounds and their alloys, and predictions were made for the mixing enthalpies, miscibility gaps, and critical metastable-to-stable material transition temperatures. Miscibility calculations indicate that InSbBi will be the most miscible, and the InPBi will be the the most difficult to mix. However, calculations of the hardness of the Bi compounds indicate that, once formed, the InPBi alloy will be harder than the other Bi alloys and substantially harder than the currently favored narrow-gap semiconductor HgCdTe.

Berding, M. A.↗

NASA NTRS1988

Modeling of mechanical properties of II-VI materials

This paper reviews some new developments in the theory of alloy correlations, order-disorder transitions, and solidus phase-transition curves. It is argued that semiconductor alloys are never truly random, and the various phenomena that drive deviations from random arrangements are introduced. Likely consequences of correlations on the ability to fine-tune the lattice match of epitaxial layers to substrates, on vacancy formation, on diffusion, and on vapor-phase crystal growth are discussed. Examples are chosen for the alloys Hg(1-x)Cd(x)Te, Hg(1-x)Zn(x)Te, Cd(1-y)Zn(y)Te, and CdSe(1-y)Te(y).

Sher, A.↗

NASA NTRS1988

Ballistic transport in II-VI semiconductor compounds and alloys

Realistic band structures are used in calculating the group velocity and scattering rates for electrons with injection energies up to 1 eV in ZnTe, CdTe, and the low-effective-mass alloy Hg(0.7)Cd(0.3)Te. Scattering from longitudinal optical phonons, ionized impurities, and alloy disorder have been included in the full band-structure calculation, which automatically includes both intra- and intervalley scattering. Of the II-VI materials considered, at 77 K HgCdTe is superior for low injection energies (up to 0.25 eV) while CdTe is superior at higher injection energies (1 eV) at room temperature. The attainable mean free paths (equal to or greater than 1000 A) and group velocities (equal to or greater than 10 to the 8th cm/s) for both systems are comparable to values found in III-V systems.

Berding, M. A.↗

NASA NTRS1987

Vacancy formation energies in II-VI semiconductors

Cation and anion vacancy formation energies are calculated for HgTe, ZnTe, CdTe, and their dilute alloys. Harrison's tight-bonding theory is extended to a cluster embedded in an extended crystal. Only neutral vacancies have been considered, and two final states for the removed atom have been addressed: a free atom in vacuum and an atom on an ideal (111) surface.

Berding, M. A.↗

NASA NTRS1987

Electronic and transport properties of HgCdTe and HgZnTe

Band structures are calculated for HgTe, CdTe, and ZnTe. A near band-edge approximation to the coherent potential approximation is used to compute the alloy band-gap variation and electron and hole effective masses in HgZnTe and HgCdTe. Both diagonal and off-diagonal disorder are included. The consequences for hole mobility are found to be significant if anion disorder is present because of a valence-band offset.

Berding, M. A.↗

NASA NTRS1987

Structure-property relationships in semiconductor alloys

It is presently noted that the atomic distribution of constituents in semiconductor alloys is never truly random, since there are always interactions giving rise to correlations whose degree and character depend on which interactions are dominant, as well as on the growth conditions. Although most of the interactions that can be expected to generate correlations have been identified, the fact that not all have been thus far treated exhaustively leaves several details unclear. A characterization of the primary effects in general terms is accordingly achieved.

Sher, A.↗

NASA NTRS1987

HgCdTe versus HgZnTe - Electronic properties and vacancy formation energies

The alloy variation of the band gap and the electron and hole effective masses have been calculated for HgCdTe and HgZnTe. Band-gap bowing is larger in HgZnTe than in HgCdTe because of the larger bond length mismatch of HgTe and ZnTe; electron and hole effective masses are found to be comparable for the two alloys for a given band gap. The electron mobility was calculated in both alloys with contributions from phonon, impurity, and alloy scattering. Contributions to the E1 line width due to alloy and impurity scattering in Hg(0.7)Cd(03)Te have been calculated. Results of calculations of the vacancy formation energies in HgTe, ZnTe, and CdTe are discussed.

Berding, M. A.↗

NASA NTRS1986

Structural properties of bismuth-bearing semiconductor alloys

The structural properties of bismuth-bearing III-V semiconductor alloys are addressed. Because the Bi compounds are not known to form zincblende structures, only the anion-substituted alloys InPBi, InAsBi, and InSbBi are considered candidates as narrow-gap semiconductors. Miscibility calculations indicate that InSbBi will be the most miscible, and InPBi, with the large lattice mismatch of the constituents, will be the most difficult to mix. Calculations of the hardness of the Bi compounds indicate that, once formed, the InPBi alloy will be harder than the other Bi alloys, and substantially harder than the currently favored narrow-gap semiconductor HgCdTe. Thus, although InSbBi may be an easier material to prepare, InPBi promises to be a harder material. Growth of the Bi compounds will require high effective growth temperatures, probably attainable only through the use of nonequilibrium energy-assisted epitaxial growth techniques.

Berding, M. A.↗