Band gap engineering via doping: A predictive approach (original) (raw)
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Tight binding modeling of band gaps and band offsets in heterostructures
Computational Materials Science, 2005
Advances in growing semiconductor thin films with different physical and chemical properties has provided new opportunities in basic science studies and device applications in the electronics industry. Realization of the full potentials of heterostructures for novel nanoscale semiconductor devices require reliable and precise predictive models that are consistent with the fundamental principles of solid state physics. In this article, we present a semi-empirical second nearest neighbor sp 3 tight binding view of heterostructure electronic band structure calculations. Using this scheme, we discuss the modeling of the electronic band structure of AlGaAs/GaAs and InGaAs/GaAs heterostructures. The model should be useful in understanding the effects of electronic structure of heterostructures on charge transport and performance of nanoscale devices.
Comments on "Efficient Band Gap Prediction for Solids" [Phys. Rev. Lett. 105, 196403 (2010)]
An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band gaps of semiconductors [Phys. Rev. Lett. 105, 196403 (2010)]. LDA is portrayed as failing to describe the band gap of semiconductors. In light of the content of the literature, this characterization is misleading. These comments are intended to note some of these previous results and to provide an assessment of LDA capability that is drastically different from that of failure to describe or to predict the band gaps of several semiconductors. This true capability is apparent when the required system of equations of DFT (or LDA) is solved self-consistently as done in the Bagayoko, Zhao, and Williams (BZW) method Comment: 7 Pages, 2 Tables
Self Consistent Calculations of Electronic Properties of Systems with an Energy or a Band Gap
2012
Unquestionably, the BZW-EF method i rofoundtr t o"?lL"tit" as (a) it provides accurare, electronic, structurar, tanspo( opucal,-;d ryF; p-p€xtio of semiconductors, including band gaps, and (b) it ushers in an era ofab-initio, r"ir-"iorirt""t, and accurate predictions of properties of novel materials-Hence, Bzw-EF caiculations Ln inform and guirle the design and fabrication of deYices based on finite or crystalline materials witfi energr or band gapg respectively.
The band gap of some selected semiconductors which have the zincblende crystal structure were computed using the density functional theory with different meta-GGA functionals. The results showed that the meta-GGA functionals TPSS, M06L, TB09 and RPP09 gave the closest band gap values of these selected semiconductors which are in good agreement with the experimental values. These results have shown that the meta-GGA functionals can be relied upon for the prediction of band gap of semiconductors.
Band-structure calculations for semiconductors within generalized-density-functional theory
We present band-structure calculations of several semiconductors and insulators within the framework of density-functional theory in the local-density approximation ͑DFT/LDA͒, employing the correction for excited states proposed by Fritsche and co-workers. We applied the method to examine typical elemental ͑C,Si,Ge͒, compound group-IV ͑SiC, SiGe, GeC͒ and compound III-IV semiconductors ͑AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InP, InAs, InSb͒, and examined in detail the approximations involved in the conductionband energy correction. This quite simple method ͑referred to as generalized density-functional theory͒, while not a substitute for more rigorous theoretical approaches such as the GW method, gives results in reasonable agreement with experiment. Thus, it makes possible the calculation of semiconductor band gaps with the computational effort of a DFT/LDA calculation, at least for systems where more elaborate methods are not readily applicable.
A Semiempirical tight-binding theory of the electronic structure of semiconductors
Journal of Physics and Chemistry of Solids, 1983
Ah&ret--A nearest-neighbor semi-empirical tight-binding theory of energy bands in zincblende and diamond structure materials is developed and applied to the following sp3-bonded semiconductors: C, Si, Ge, Sn, SIC, GaP, GaAs, GaSb, InP, InAs, InSb, AIP, AlAs, AISb, ZnSe, and ZnTe. For each of these materials the theory uses only thirteen parameters to reproduce the major features of conduction and valence bands. The matrix elements exhibit chemical trends: the differences in diagonal matrix elements are proportional to differences in free-atom orbital energies and the off-diagonal matrix elements obey the de2 rule of Harrison et al. The lowest energy conduction bands are well described as a result of the introduction of an excited s state, s*, on each atom.
Arxiv preprint arXiv:0706.0476, 2007
First principle calculations based on LDA/GGA approximation for the exchange functional underestimate the position of the semi core 3d levels in GaX (X=N, P and As) semiconductors. A self-interaction correction scheme within the LDA+U/GGA+U approximation is found to be sufficient to correct this discrepancy. A consequence of this correction is that the bandgap (E g) of the semiconductors also improves. The belief has been that the bandgap correction comes from modified semi core-valence interaction. We examine this often used approximation in great detail and find that although bandgap changes as large as 0.63 eV for GaAs, 0.42 eV for GaP and 0.46 eV for GaN are obtained within this approach for U = 20 eV on the Ga d states, only 0.1 eV, 0.1 eV and 0.15 eV for GaAs, GaP and GaN arise from semi core-valence interaction. As U is increased, the bandgap keeps improving. We trace this effect primarily to the interaction of the Ga 4d states in the conduction band with the anion p states.
Predictive Computations of Properties of Wide-Gap and Nano-Semiconductors
2007
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