Defect properties of Sn- and Ge-doped ZnTe: suitability for intermediate-band solar cells

Flores, Mauricio A.

doi:10.1088/1361-6641/aa9a8b

Cited by 14 publications

(7 citation statements)

References 76 publications

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“…The formation energy of a given defect or impurity determines its concentration. 34 The defect formation energy in charge state q and arbitrary ionic configuration can be expressed as 6,[35][36][37]…”

Section: B Defect Formation Energiesmentioning

confidence: 99%

Self-compensation in phosphorus-doped CdTe

2017

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We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defects states of several P-related point defects susceptible to cause self-compensation are addressed by first-principles calculations. Moreover, we assess the influence of the spin-orbit coupling and supercell-size effects on the stability of AX centers donors, which are believed to be responsible for most of the self-compensation. We report an improved result for the lowest-energy configuration of the P interstitial (Pi) and find that the self-compensation mechanism is not due to the formation of AX centers. Under Te-rich growth conditions, (Pi) exhibits a formation energy lower than the substitutional acceptor (PTe) when the Fermi level is near the valence band, acting as compensating donor. While, for Cd-rich growth conditions, our results suggest that p-type doping is limited by the formation of (PTe − VTe) complexes.

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Section: B Defect Formation Energiesmentioning

confidence: 99%

Self-compensation in phosphorus-doped CdTe

2017

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“…In this respect, the only major exception appears to be ZnTe, which is quite easy to dope p-type. 49 However, to fabricate efficient bipolar devices, both n-and p-type materials are necessary. This has required a large amount of effort, directed toward understanding the dynamics of carrier doping in ZnO.…”

Section: Some Shortcomings Of Zno As An Optoelectronic Materialsmentioning

confidence: 99%

Zinc oxide light-emitting diodes: a review

Rahman

2019

Opt. Eng.

176

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This paper presents a compact survey of the various material schemes and device structures that have been explored in the quest toward developing light-emitting diodes (LEDs) based on zinc oxide (ZnO) and related II-oxide semiconductors. Both homojunction and heterojunction devices have been surveyed. Material for fabricating these devices has been grown with a number of different techniques, such as pulsed laser deposition, molecular beam epitaxy, metal-organic chemical vapor deposition, and atomic layer epitaxy. This review also features a self-contained introduction to materials science and device processing technologies that are relevant for fabricating ZnO LEDs. These topics include dry and wet etching, contact formation, and optical doping of ZnO. Due to the overwhelming importance of p-type doping of ZnO for making electronic and optoelectronic devices, a separate short section on electrical doping of ZnO is also included. The rest of this paper describes several different attempts at making blue-and ultraviolet-emitting ZnO LEDs. These include simple pn-junction devices as well as more complicated heterostructure devices incorporating charge carrier barriers and quantum wells.

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“…To accurately obtain the position of this antibonding level introduced by the Cd vacancy in CdTe, we performed many-body GW calculations that can give accurate band structures of solids. [112][113][114] We used DFT-PBE wave functions as a starting point for a subsequent COHSEX+G 0 W 0 perturbative calculation. We found that the unoccupied anti-bonding state lies 0.26 eV below the CBM.…”

Section: Localized Defect Levels In the Band Gapmentioning

confidence: 99%

Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors

Flores

Orellana²,

Menéndez-Proupín

2018

Phys. Rev. B

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Hybrid functionals, which mix a fraction of Hartree-Fock (HF) exchange with local or semilocal exchange, have become increasingly popular in quantum chemistry and computational materials science. Here, we assess the accuracy of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional to describe many-electron interactions and charge localization in semiconductors. We perform diffusion quantum Monte Carlo (DMC) calculations to obtain the accurate ground-state spin densities of the negatively charged (SiV) − and the neutral (SiV) 0 silicon-vacancy center in diamond, and of the cubic silicon carbide (3C-SiC) with an extra electron. We compare our DMC results with those obtained with the HSE functional and find a good agreement between both methods for (SiV) − and (SiV) 0 , whereas the correct description of 3C-SiC with an extra electron crucially depends on the amount of HF exchange included in the functional. Also, we examine the case of the neutral Cd vacancy in CdTe, for which we assess the performance of HSE against the many-body GW approximation for the description of the position of the defect states in the band gap. arXiv:1805.01668v3 [cond-mat.mtrl-sci]

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Defect properties of Sn- and Ge-doped ZnTe: suitability for intermediate-band solar cells

Cited by 14 publications

References 76 publications

Self-compensation in phosphorus-doped CdTe

Self-compensation in phosphorus-doped CdTe

Zinc oxide light-emitting diodes: a review

Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors

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