Determination of the Linear Pressure Coefficients of Semiconductor Bandgaps

Prins, A. D.; Sly, J.; Dunstan, D. J.

doi:10.1002/pssb.2221980108

Cited by 13 publications

(7 citation statements)

References 7 publications

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“…͑5͒ the fitted values ␣ and ␤ depend sensitively on the pressure range used in the fitting. 7 For GaAs, ␣ and ␤ values obtained using data between pϭ0 to pϭ200 kbar is about 5% and 50%, respectively, smaller than the values obtained by fitting the data near pϭ0. If one fits to a linear equation ͓i.e., set ␤ϭ0 in Eq.…”

Section: Methods Of Calculationmentioning

confidence: 70%

“…This conclusion is consistent with experimental observations. 7,30 At low pressure, one can fit E g (p) to a quadratic function…”

Section: Methods Of Calculationmentioning

confidence: 99%

“…This ''empirical rule'' has been used successfully in the past to identify from highpressure optical experiment the symmetry of optical transitions in semiconductors 2-4 and to determine the band offset at zinc-blende semiconductor interfaces. 5 However, a closer look at the currently available experimental data [6][7][8][9][10][11][12][13] indicates that the validity of the ''empirical rule'' is rather questionable. For example, the pressure coefficient of a p ⌫Ϫ⌫ changes significantly with anion, from ϳ4 meV/kbar for GaN to ϳ10 meV/kbar for GaP to ϳ14 meV/kbar for GaSb.…”

Section: ␣ ͑3͒mentioning

confidence: 99%

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Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends

1999

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We have studied systematically the chemical trends of the band-gap pressure coefficients of all group IV, III-V, and II-VI semiconductors using first-principles band-structure method. We have also calculated the individual ''absolute'' deformation potentials of the valence-band maximum ͑VBM͒ and conduction-band minimum ͑CBM͒. We find that ͑1͒ the volume deformation potentials of the ⌫ 6c CBM are usually large and always negative, while ͑2͒ the volume deformation potentials of the ⌫ 8v VBM state are usually small and negative for compounds containing occupied valence d state but positive for compounds without occupied valence d orbitals. Regarding the chemical trends of the band-gap pressure coefficients, we find that ͑3͒ a p ⌫Ϫ⌫ decreases as the ionicity increases ͑e.g., from Ge˜GaAs˜ZnSe͒, ͑4͒ a p ⌫Ϫ⌫ increases significantly as anion atomic number increases ͑e.g., from GaN˜GaP˜GaAs˜GaSb͒, ͑5͒ a p ⌫Ϫ⌫ decreases slightly as cation atomic number increases ͑e.g., from AlAs˜GaAs˜InAs͒, ͑6͒ the variation of a p ⌫ϪL are relatively small and follow similar trends as a p ⌫Ϫ⌫ , and ͑7͒ the magnitude of a p ⌫ϪX are small and usually negative, but are sometimes slightly positive for compounds containing first-row elements. Our calculated chemical trends are explained in terms of the energy levels of the atomic valence orbitals and coupling between these orbital. In light of the above, we suggest that ''empirical rule'' of the pressure coefficients should be modified. ͓S0163-1829͑99͒00532-9͔

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Section: Methods Of Calculationmentioning

confidence: 70%

“…This conclusion is consistent with experimental observations. 7,30 At low pressure, one can fit E g (p) to a quadratic function…”

Section: Methods Of Calculationmentioning

confidence: 99%

Section: ␣ ͑3͒mentioning

confidence: 99%

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Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends

1999

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“…We have shown elsewhere (Prins et al 1996) that a parabolic fit to pressure of a quantity which varies linearly with lattice constant gives parabolic fitting parameters which vary with the pressure range of the experiment and therefore, do not provide a satisfactory description of the physical parameters. We conclude that the linear pressure coefficient is best described as −3 −1 B −1 d/d ln a 0 or as B −1 d/d ln ρ, with no good theoretical reason to choose between the linear fit to lattice constant or the linear fit to pressure.…”

Section: Pressure Coefficients and Grüneisen Parametersmentioning

confidence: 95%

Raman and absorption spectroscopy of InP under high pressure

Whitaker¹,

Webb²,

Dunstan³

1998

J. Phys.: Condens. Matter

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Raman and absorption measurements on three samples of InP are measured in a diamond-anvil cell at room temperature for pressures up to the phase transition. This occurs progressively between 90 and 99 kbar for all three samples, with a highest band-gap energy of 2.01 eV. The results from this work are compared with previous results in the literature. Correlation of the maximum shift of the Raman signal and of the band gap with the phase transition pressure are used to distinguish real differences from experimental error. In this way the phase transition pressure is found to range from 90 kbar to more than 105 kbar. We find consistent pressure coefficients for the band gap energy of , for the longitudinal optical (LO) phonon energy of and for the transverse optical (TO) of . The mode-specific Grüneisen parameters are and .

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“…[14] LDA characterized with the pressure coefficient of the gap; i.e., the derivative of the gap with respect to pressure. It has been noted [35] that, in many cases, the fundamental band gap is a nearly linear function of the lattice constant, in which case, the theoretical pressure coefficient can be determined with good precision by first performing a linear fit to E g versus a and then applying the relationship…”

Section: Sourcementioning

confidence: 99%

First principles electronic structure and band gap pressure coefficient for cadmium‐oxide

Boettger

2007

Int J of Quantum Chemistry

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ABSTRACT:The static-lattice equation of state (EOS) and electronic energy bands of rocksalt structure cadmium-oxide (CdO) have been calculated for lattice constants ranging from 9.2 to 8.2 bohr, with and without relativistic corrections included, using two distinct density functional theory models; the local density approximation (LDA) and the generalized gradient approximation (GGA). The zero-pressure lattice constants obtained with the LDA and GGA models bracket the measured value. For all models considered here, the fundamental band gap decreases linearly with increasing lattice constant over the full range of the calculations. The calculations with relativistic corrections incorrectly predict that CdO is a metal at ambient conditions, transforming to an insulator under pressure. The nonrelativistic calculations predict insulating behavior for all pressures greater than or equal to zero. The large discrepancies between previous predictions of the energy gap for CdO are shown to be due to model differences, not methodological variations. The predicted pressure coefficient for the fundamental band gap is positive and ranges from 13 to 22 meV/GPa, depending on the model used, with the "best" estimate being 15 meV/GPa.

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Determination of the Linear Pressure Coefficients of Semiconductor Bandgaps

Cited by 13 publications

References 7 publications

Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends

Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends

Raman and absorption spectroscopy of InP under high pressure

First principles electronic structure and band gap pressure coefficient for cadmium‐oxide

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