First-principles calculations of bismuth induced changes in the band structure of dilute Ga–V–Bi and In–V–Bi alloys: chemical trends versus experimental data

Polak, Maciej P.; Scharoch, P.; Kudrawiec, R.

doi:10.1088/0268-1242/30/9/094001

Cited by 91 publications

(51 citation statements)

References 52 publications

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“…To improve the description of the band structure of regular LDA/GGA approach, we have used the modified Becke-Johnson exchange potential with LDA correlation (MBJLDA) 29,30 for all our band structure calculations. This approach has been proven by us to be very effective and efficient numerous times over the years in more traditional III-V semiconductors 31,32 as well as in TMDs in Ref. 28 where a detailed reasoning of this choice is presented.…”

Section: A Band Structure Calculationsmentioning

confidence: 99%

Direct optical transitions at K- and H-point of Brillouin zone in bulk MoS2, MoSe2, WS2, and WSe2

Kopaczek

Polak

Scharoch

et al. 2016

Journal of Applied Physics

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Modulated reflectance (contactless electroreflectance (CER), photoreflectance (PR), and piezoreflectance (PzR)) has been applied to study direct optical transitions in bulk MoS2, MoSe2, WS2, and WSe2. In order to interpret optical transitions observed in CER, PR, and PzR spectra, the electronic band structure for the four crystals has been calculated from the first principles within the density functional theory for various points of Brillouin zone including K and H points. It is clearly shown that the electronic band structure at H point of Brillouin zone is very symmetric and similar to the electronic band structure at K point, and therefore, direct optical transitions at H point should be expected in modulated reflectance spectra besides the direct optical transitions at the K point of Brillouin zone. This prediction is confirmed by experimental studies of the electronic band structure of MoS2, MoSe2, WS2, and WSe2 crystals by CER, PR, and PzR spectroscopy, i.e., techniques which are very sensitive to critical points of Brillouin zone. For the four crystals besides the A transition at K point, an AH transition at H point has been observed in CER, PR, and PzR spectra a few tens of meV above the A transition. The spectral difference between A and AH transition has been found to be in a very good agreement with theoretical predictions. The second transition at the H point of Brillouin zone (BH transition) overlaps spectrally with the B transition at K point because of small energy differences in the valence (conduction) band positions at H and K points. Therefore, an extra resonance which could be related to the BH transition is not resolved in modulated reflectance spectra at room temperature for the four crystals.

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Section: A Band Structure Calculationsmentioning

confidence: 99%

Direct optical transitions at K- and H-point of Brillouin zone in bulk MoS2, MoSe2, WS2, and WSe2

Kopaczek

Polak

Scharoch

et al. 2016

Journal of Applied Physics

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“…In the calculations reported in this paper, band offset ratios of 60:40 between the strained InGaAs and GaAs and 24:76 between the strained GaAsBi and GaAs were used, respectively. 6,31 The transformation of GaAsBi and In 0.2 Ga 0.8 As to form a type-II configuration from a type-I configuration is estimated to occur near a Bi concentration of 1.3%. A schematic diagram of the conduction and valence bands in the active region of our structure is shown in Fig.…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…1-3 The incorporation of a small amount of Bi atoms into GaAs strongly reduces the band-gap energy (84-91 meV/%Bi) [4][5][6] and, in addition, decreases the temperature coefficient of the band gap from 0.45 meV/K to about 0.15 meV/K. 2,7 For GaAsBi with Bi contents of above 10%, the spin-orbit splitting energy (D SO ) becomes larger than the band gap, and thus, the hot-holegenerating Auger recombination and the inter-valence band absorption processes are expected to be suppressed.…”

Section: Introductionmentioning

confidence: 99%

Optical properties and band bending of InGaAs/GaAsBi/InGaAs type-II quantum well grown by gas source molecular beam epitaxy

Pan

Zhang

Zhu

et al. 2016

Journal of Applied Physics

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“…This large band-gap bowing is mainly the result of a prominent valence band anti-crossing interaction between resonant Bi energy levels and the GaAs host matrix, which results in a non-linear upward shift of the valence band edge 15 . Whilst the proximity of the Bi induced energy levels close to the valence band edge strongly affects its electronic structure, it has also been shown that the incorporation of Bi also modifies the conduction band 16 , with a linear downward shift of 33 meV/%Bi observed in GaAsBi quantum wells containing up to 5.9% Bi 17 .…”

Section: Introductionmentioning

confidence: 99%

Assessing the Nature of the Distribution of Localised States in Bulk GaAsBi

Wilson

Hylton

Harada

et al. 2018

Sci Rep

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A comprehensive assessment of the nature of the distribution of sub band-gap energy states in bulk GaAsBi is presented using power and temperature dependent photoluminescence spectroscopy. The observation of a characteristic red-blue-red shift in the peak luminescence energy indicates the presence of short-range alloy disorder in the material. A decrease in the carrier localisation energy demonstrates the strong excitation power dependence of localised state behaviour and is attributed to the filling of energy states furthest from the valence band edge. Analysis of the photoluminescence lineshape at low temperature presents strong evidence for a Gaussian distribution of localised states that extends from the valence band edge. Furthermore, a rate model is employed to understand the non-uniform thermal quenching of the photoluminescence and indicates the presence of two Gaussian-like distributions making up the density of localised states. These components are attributed to the presence of microscopic fluctuations in Bi content, due to short-range alloy disorder across the GaAsBi layer, and the formation of Bi related point defects, resulting from low temperature growth.

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First-principles calculations of bismuth induced changes in the band structure of dilute Ga–V–Bi and In–V–Bi alloys: chemical trends versus experimental data

Cited by 91 publications

References 52 publications

Direct optical transitions at K- and H-point of Brillouin zone in bulk MoS2, MoSe2, WS2, and WSe2

Direct optical transitions at K- and H-point of Brillouin zone in bulk MoS2, MoSe2, WS2, and WSe2

Optical properties and band bending of InGaAs/GaAsBi/InGaAs type-II quantum well grown by gas source molecular beam epitaxy

Assessing the Nature of the Distribution of Localised States in Bulk GaAsBi

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