Si
                  1−x−y
                Ge
                  x
                C
                  y
           alloy band structures by linear combination of atomic orbitals

Orner, B. A.; Kolodzey, J.

doi:10.1063/1.365220

Cited by 29 publications

(9 citation statements)

References 29 publications

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“…Previously, the LDA-pseudopotential calculations 6 reported GeC to be indirect gap (⌫ -X) alloy. Similarly, calculations 21 using the virtual crystal approximation found the minimum gap to be indirect for Ge 0.62 C 0.38 . In Table II, we have also reported our results for SiC for which the calculated results are in agreement with previous calculations and experiment in predicting SiC to be an indirect gap (⌫ -X) material.…”

Section: B Electronic Propertiesmentioning

confidence: 87%

A theoretical study of stability, electronic, and optical properties of GeC and SnC

Pandey

Rérat

Darrigan

et al. 2000

Journal of Applied Physics

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We present the results of a first principles study on the ordered Ge 0.50 C 0.50 and Sn 0.50 C 0.50 cubic alloys. A linear combination of atomic orbitals approach in the framework of density functional theory is employed for total energy calculations in the zincblende phase. A fitting of the energy surface to the equation of state yields the lattice constant of 4.61 and 5.17 Å and the bulk modulus of 181 and 119 GPa for GeC and SnC, respectively. Analysis of band structure suggests a crossover of the nature of the band gap from indirect to direct in going from SiC to GeC to SnC. Although both alloys predicted to be unstable with respect to their elemental components at zero pressure and temperature, GeC appears to become stable at higher pressure. It appears that both the lattice constant and bulk modulus of the ordered alloys do not follow Végard's linear rule, though the calculated dielectric constant of the cubic alloys is approximately the average of the dielectric constant of their elemental components.

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Section: B Electronic Propertiesmentioning

confidence: 87%

A theoretical study of stability, electronic, and optical properties of GeC and SnC

Pandey

Rérat

Darrigan

et al. 2000

Journal of Applied Physics

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“…The tightbinding atomic basis set consists of one s orbital, three p orbitals, and one excited s* orbital per atom. We propose a lattice disorder parameter ⌬V S * P to reproduce the observed initial reduction of band gap of strained Si 1Ϫx C x , while previous LCAO calculactions 18 showed no such effect.…”

Section: Introductionmentioning

confidence: 86%

“…Note that this VCA does not include the local strain as reported in Ref. 18. The band gap shrinkage is due to the local strain around the substitutional C atoms, which are randomly distributed in the Si 1Ϫx C x alloys.…”

Section: A Modified Lcao Calculation Of Si 1àx C X Alloymentioning

confidence: 99%

Energy band structure of strained Si1−xCx alloys on Si (001) substrate

Chang

Lin

2002

Journal of Applied Physics

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We report the energy band structures of strained Si1−xCx alloys on Si (001) substrates. All calculations are based on a 20×20 Hamiltonian matrix constructed from the linear combination of atomic orbital approximation with spin–orbit interaction, strain effect, and lattice disorder effect taken into account. The lattice disorder parameter is obtained from fittings with the experimental band gap of strained Si1−xCx alloy with small carbon concentration and reflects the initial reduction of band gap of relaxed Si1−xCx alloy, while simple virtual crystal approximation does not. The effect of strain on band structure is incorporated in terms of the interatomic interaction parameters, which are functions of bond length and bond angle. The strained Si1−xCx alloy becomes metallic when x=28%. All the directional effective masses are affected by the strain. Overall agreements are found between our theoretical calculations and recent experimental results.

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“…Therefore, process margin for SiGe HBT fabrication can be relaxed. On the other hand, it has been reported that the bandgap and the band offsets with respect to the conduction band and valence band sensitively varies with C contents and strain in Si 1ÀxÀy Ge x C y films [151][152][153][154][155][156][157][158][159][160][161]. On the basis of the control over the band alignment in the Si 1ÀxÀy Ge x C y hetero structures, Si 1ÀxÀy Ge x C y epitaxial films were applied to channel layers in MOSFET [162,163], high-electron mobility transistor (HEMT), and optical devices [164][165][166].…”

Section: Formation Of Sigec Alloysmentioning

confidence: 97%