First-principles study of defect control in thin-film solar cell materials

Deng, Hui‐Xiong; Cao, Ruyue; Wei, Su‐Huai

doi:10.1007/s11433-020-1634-4

Cited by 21 publications

(9 citation statements)

References 101 publications

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“…Transition metal dichalcogenides (TMDs), such as MoSe 2 and WSe 2 , are promising candidates in novel high-performance nanoelectronic and optoelectronic devices due to their alluring properties. − In general, intrinsic defects and unintentional impurities during the growth of the materials are unavoidable, and they dramatically affect the physical and chemical properties of the materials. − On the other hand, the functionality of semiconductors depends essentially on whether enough free carriers can be introduced by doping. ,− Therefore, the prerequisite for designing and optimizing high-performance devices is to have deep understanding of the properties of defects in materials.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of the Origin of the Distinct Conductivity Type of Monolayer MoSe₂ and WSe₂

et al. 2022

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Monolayer (ML) MoSe2 and WSe2 are promising materials for novel two-dimensional high-performance electronic and optoelectronic devices. Although ML MoSe2 and WSe2 possess the same crystal structure and similar chemical composition and band gap, they are experimentally observed to have distinct carrier types in conduction, i.e., ML MoSe2 is usually a n-type and ML WSe2 usually a p-type semiconductor. The reasons for such distinction are not fully understood so far. In this paper, by first-principles systematic investigation of the properties of intrinsic point defects and some inevitable unintentional extrinsic impurities under normal growth environments for ML MoSe2 and WSe2, we find that intrinsic defects are neither efficient p-type nor n-type dopants in these materials. Instead, hydrogen interstitial (H i inside ) is a shallow donor in both ML MoSe2 and WSe2, while nitrogen-substituting host selenium (N Se ) is a relatively shallow acceptor in both ML MoSe2 and WSe2. However, in the presence of both H and N doping, the compensation between the two type dopants pinned the Fermi energy close to the conduction band edge for ML MoSe2 and close to the valence band edge for ML WSe2. Our study, therefore, provides insights into the origin of the distinct types of conduction of ML MoSe2 and WSe2 and provides guidelines on how to dope transition metal dichalcogenides.

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Section: Introductionmentioning

confidence: 99%

First-Principles Study of the Origin of the Distinct Conductivity Type of Monolayer MoSe₂ and WSe₂

et al. 2022

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“…Lastly, we must emphasize that (1) CH 3 NH 3 PbI 3 will undergo the phase transition from orthohombic to tetragonal and then to cubic phase, 23,[51][52][53] which alters the extent of tilting of PbI 6 octahedra and then influences the phonon energy and the Fröhlich coupling strength. 54,55 These effect are, however, not considered in this paper; (2) the present method is not designed to compete with first-principle calculations in accuracy, [55][56][57] it is expected to provide qualitatively prediction for the carrier trapping by variable defects along with simple explanations for the underlying physics.…”

Section: Resultsmentioning

confidence: 99%

Charge carriers trapping by the full-configuration defects in metal halide perovskites quantum dots

Liu¹,

Chen²,

Deng³

et al. 2022

Preprint

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Metal halide perovskites quantum dots (MHPQDs) have aroused enormous interesting in the photovoltaic and photoelectric because of their marvelous properties and size characteristics. However, one of key problems that how to systematically analyze charge carriers trapping by different defects is still a challenge task. Here, we study nonradiation multiphonon processes of the charge carrier trapping by various defects in MHPQDs based on the well-known Huang-Rhys model, in which a method of fullconfiguration defect, including different defect species with variable depth and lattice relaxation strength, is developed by introducing a localization parameter in the quantum defect model. With the help of this method, these fastest trapping channels for charge carriers transferring from the quantum dot ground state to different defects are found. Furthermore, the dependences of the trapping time on the radius of quantum dot, the defect depth and temperature are given. These results not only enrich the knowledge of charge carrier trapping processes by defects, but enlighten the designs of MHPQDs-based photovoltaic and photoelectric devices.

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“…The correction term is

E_{corr} false(α, q false)

is the image charge interaction correction, [ 30 ] and

q Δ v

represents a potential alignment between the host and the charge‐neutral system at a place far away from the defect. The transition energy level between different charge states q and

q^{'}

, with respect to the VBM, can be obtained by [ 31 ]

ε (q / q^{'}) = \frac{Δ E false(α, q false) - Δ E false(α, q^{'} false)}{false(q^{'} - q false)} - ε_{VBM}

…”

Section: Methodsmentioning

confidence: 99%

Fundamental Identification of Defect‐Related Electron Trap in Hf_1−xZr_xO₂Alloy Gate Dielectric on Silicon: Oxygen Vacancy versus Hydrogen Interstitial

Liu

Zhang

Cao

et al. 2022

Physica Rapid Research Ltrs

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Hf1−x Zr x O2 alloy is recently employed as gate dielectric in complementary metal–oxide semiconductor (CMOS) devices because of its relatively low carrier trapping ability, low threshold voltage shift, and good reliability. Experimentally it is found that as the Zr concentration x increases, the device reliability caused by the defect‐related electron trapping would be improved. However, the trap nature in Hf1−x Zr x O2 alloy is still not yet well understood. Herein, using first‐principles hybrid‐functional calculations, the transition energies of some possible defects tending to occur in the experimental process for Hf1−x Zr x O2 alloys are discussed. The results show that, differing from previous studies suggesting that the oxygen vacancy (VO) is the main defect of electron trapping, the hydrogen interstitial (Hi), which can successfully explain the experimental observations of a reduction of the electron trapping ability as the Zr concentration increases, is more likely to be the origin responsible for the electron trapping in Hf1−x Zr x O2 dielectric. This work, therefore, broadens the understanding of electron trapping effect in high‐k dielectrics and gives guidance on improving the reliability in microelectronics.

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First-principles study of defect control in thin-film solar cell materials

Cited by 21 publications

References 101 publications

First-Principles Study of the Origin of the Distinct Conductivity Type of Monolayer MoSe₂ and WSe₂

First-Principles Study of the Origin of the Distinct Conductivity Type of Monolayer MoSe₂ and WSe₂

Charge carriers trapping by the full-configuration defects in metal halide perovskites quantum dots

Fundamental Identification of Defect‐Related Electron Trap in Hf_1−xZr_xO₂Alloy Gate Dielectric on Silicon: Oxygen Vacancy versus Hydrogen Interstitial

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First-principles study of defect control in thin-film solar cell materials

Cited by 21 publications

References 101 publications

First-Principles Study of the Origin of the Distinct Conductivity Type of Monolayer MoSe2 and WSe2

First-Principles Study of the Origin of the Distinct Conductivity Type of Monolayer MoSe2 and WSe2

Charge carriers trapping by the full-configuration defects in metal halide perovskites quantum dots

Fundamental Identification of Defect‐Related Electron Trap in Hf1−xZrxO2Alloy Gate Dielectric on Silicon: Oxygen Vacancy versus Hydrogen Interstitial

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About

First-Principles Study of the Origin of the Distinct Conductivity Type of Monolayer MoSe₂ and WSe₂

First-Principles Study of the Origin of the Distinct Conductivity Type of Monolayer MoSe₂ and WSe₂

Fundamental Identification of Defect‐Related Electron Trap in Hf_1−xZr_xO₂Alloy Gate Dielectric on Silicon: Oxygen Vacancy versus Hydrogen Interstitial