First-Principle Investigation of the (001) Surface Reconstructions of GaSb and InSb Semiconductors

Бакулин, А. В.; Kulkova, S. E.

doi:10.1134/s1063782620070027

Cited by 2 publications

(1 citation statement)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is known that the surface terminations modify the electronic properties of the materials due to the low coordination of the most exposed atoms and charge rearrangements. For the III–V family with ZB structure, several studies have reported a rich variety of different surface terminations for the (001) surface. − Within the III–V family, the GaAs surface reconstructions have been extensively studied. ,,, Previous studies report a great variety of surface terminations that depend on the preparation conditions ranging from As-rich c(4 × 4)α (Ga–As dimers) and c(4 × 4)β (As–As dimer) to Ga-rich (6 × 6), c(8 × 2), and (4 × 6) reconstructions. Also, the (2 × 4) surface reconstructions possess a great variety of terminations that contain As–As, Ga–Ga, and Ga–As dimers such as the β(2 × 4), β2(2 × 4), β3(2 × 4), α(2 × 4), α2(2 × 4), and γ(2 × 4) configurations.…”

Section: Introductionmentioning

confidence: 99%

Insights about AlP (001) Surface Reconstructions: A Density Functional Theory Study

Sánchez Ovalle,

Martínez-Guerra,

Takeuchi

et al. 2023

ACS Appl. Electron. Mater.

View full text Add to dashboard Cite

Using first-principles calculations and thermodynamics criteria, we investigated the structural and electronic properties of the AlP (001) surface. We considered 18 different possible surface reconstructions. They were chosen by considering the stable surfaces reported for other III−V semiconductors. According to the results, five stable surface reconstructions were found: at Al-rich conditions, the (2 × 4) mixed dimer and the δ (2 × 6) surfaces, at intermediate conditions, the δ (2 × 4), and β2 (2 × 4) surface reconstructions, and at P-rich conditions, the (2 × 2) P-dimer. Electronic properties were evaluated by calculating the density of states. The results show that the surfaces have semiconductor behavior, except for the (2 × 2) P-dimer, which is metal. Electron localization function (ELF) line profiles demonstrate the covalent nature of the Al−P and P−P bonds, while the Al−Al interaction is metallic. Our results provide insights into the possible surface reconstructions in the AlP compounds. Also, the results suggest that the surfaces are good candidates to be employed in the development of diluted magnetic semiconductors.

show abstract

Section: Introductionmentioning

confidence: 99%

Insights about AlP (001) Surface Reconstructions: A Density Functional Theory Study

Sánchez Ovalle,

Martínez-Guerra,

Takeuchi

et al. 2023

ACS Appl. Electron. Mater.

View full text Add to dashboard Cite

show abstract

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Mao

Yan

Xue

et al. 2022

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

It is known that the Kohn-Sham eigenvalues do not characterize experimental excitation energies directly, and the band gap of a semiconductor is typically underestimated by local density approximation (LDA) of density functional theory (DFT). An embarrassing situation is that one usually uses LDA+U for strongly correlated materials with rectified band gaps, but for non-strongly-correlated semiconductors one has to resort to expensive methods like hybrid functionals or GW. In spite of the state-of-the-art meta-GGA functionals like TB09 and SCAN, methods with LDA-level complexity to rectify the semiconductor band gaps are in high demand. DFT-1/2 stands as a feasible approach and has been more widely used in recent years. In this work we give a detailed derivation of the Slater half occupation technique, and review the assumptions made by DFT-1/2 in semiconductor band structure calculations. In particular, the self-energy potential approach is verified through mathematical derivations. The aims, features and principles of shell DFT-1/2 for covalent semiconductors are also accounted for in great detail. Other developments of DFT-1/2 including conduction band correction, DFT+A-1/2, empirical formula for the self-energy potential cutoff radius, etc., are further reviewed. The relations of DFT-1/2 to hybrid functional, sX-LDA, GW, self-interaction correction, scissor’s operator as well as DFT+U are explained. Applications, issues and limitations of DFT-1/2 are comprehensively included in this review.

show abstract

First-Principle Investigation of the (001) Surface Reconstructions of GaSb and InSb Semiconductors

Cited by 2 publications

References 49 publications

Insights about AlP (001) Surface Reconstructions: A Density Functional Theory Study

Insights about AlP (001) Surface Reconstructions: A Density Functional Theory Study

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Contact Info

Product

Resources

About