arXiv subjects

Su-Huai Wei

Publications and source records attributed to Su-Huai Wei.

At least 37 records · Page 2Linked to original sources

arXiv2022

Temperature Effect on Charge-state Transition Levels of Defects in Semiconductors

Defects are crucial in determining the overall physical properties of semiconductors. Generally, the charge-state transition level (TEL), one of the key physical quantities that determines the dopability of defects in semiconductors, is temperature dependent. However, little is known about the temperature dependence of TEL, and, as a result, almost all existing defect theories in semiconductors are built on a temperature-independent approximation. In this article, by deriving the basic formulas for temperature-dependent TEL, we have established two fundamental rules for the temperature dependence of TEL in semiconductors. Based on these rules, surprisingly, it is found that the temperature dependences of TEL for different defects are rather diverse: it can become shallower, deeper, or stay unchanged. This defect-specific behavior is mainly determined by the synergistic or opposing effects between free energy corrections (determined by the local volume change around the defect during a charge-state transition) and band edge changes (which differ for different semiconductors). These basic formulas and rules, confirmed by a large number of state-of-the-art temperature-dependent defect calculations in GaN, may potentially be widely adopted as guidelines for understanding or optimizing doping behaviors in semiconductors at finite temperatures.

cond-mat.mtrl-sci↗

arXiv2021

Emerging Oscillating Reactions at the Insulator/Semiconductor Solid/Solid Interface via Proton Implantation

Most oscillating reactions (ORs) happen in solutions. Few existing solid-based ORs either happen on solid/gas (e.g., oxidation or corrosion) or solid/liquid interfaces, or at the all-solid interfaces neighboring to metals or ionic conductors (e.g., electrolysis or electroplate). We report in this paper a new type of all-solid based OR that happens at the insulator (amorphous SiO$_2$)/semiconductor (Si) interface with the interfacial point defects as the oscillating species. This OR is the first example of the point-defect coupled ORs (PDC-ORs) proposed by H. Schmalzried et al. and J. Janek et al. decades ago. We use proton implantation as the driving force of the oscillation, and employ techniques common in semiconductor device characterization to monitor the oscillation in situ. This approach not only overcomes the difficulties associated with detecting reactions in solids, but also accurately measure the oscillating ultra-low concentration ($10^{10}\sim10^{11}$ cm$^{-2}$) of the interfacial charged point-defects. We propose a mechanism for the reported PDC-OR based on the Brusselator model by identifying the interfacial reactions.

physics.chem-ph↗

arXiv2021

A Unified Theory and Fundamental Rules of Strain-dependent Doping Behaviors in Semiconductors

Enhancing the dopability of semiconductors via strain engineering is critical to improving their functionalities, which is, however, largely hindered by the lack of fundamental rules. In this Letter, for the first time, we develop a unified theory to understand the total energy changes of defects (or dopants) with different charge states under strains, which can exhibit either parabolic or superlinear behaviors, determined by the size of defect-induced local volume change (ΔV). In general, ΔV increases (decreases) when an electron is added (removed) to (from) the defect site. Consequently, in terms of this unified theory, three fundamental rules can be obtained to further understand or predict the diverse strain-dependent doping behaviors, i.e., defect formation energies, charge-state transition levels, and Fermi pinning levels, in semiconductors. These three fundamental rules could be generally applied to improve the doping performance or overcome the doping bottlenecks in various semiconductors.

cond-mat.mtrl-sci↗

arXiv2021

Universal Analytic Model of Irradiation Defect Dynamics in Silica-Silicon Structures

Irradiation damage is a key physics issue for semiconductor devices under extreme environments. For decades, the ionization-irradiation-induced damage in transistors with silica-silicon structures under constant dose rate is modeled by a uniform generation of $E'$ centers in the bulk silica region and their irreversible conversion to $P_b$ centers at the silica-silicon interface. But, the traditional model fails to explain experimentally observed dependence of the defect concentrations on dose, especially at low dose rate. Here, we propose that, the generation of $E'$ is decelerated due to the dispersive diffusion of induced holes in the disordered silica and the conversion of $P_b$ is reversible due to recombination-enhanced defect reactions under irradiation. It is shown that the derived analytic model based on these new understandings can consistently explain the fundamental but puzzling dependence of the defect concentrations on dose and dose rate in a wide range.

physics.app-ph↗

arXiv2021

s-d coupling enhanced phonon anharmonicity in copper-based compounds

Materials with ultralow thermal conductivity are of great interest for efficient energy conversion and thermal barrier coating. Copper-based semiconductors such as copper chalcogenides and copper halides are known to possess extreme low thermal conductivity, whereas the fundamental origin of the low thermal conductivity observed in the copper-based materials remains elusive. Here, we reveal that s-d coupling induced giant phonon anharmonicity is the fundamental mechanism responsible for the ultralow thermal conductivity of copper compounds. The symmetry controlled strong coupling of high-lying occupied copper 3d orbital with the unoccupied 4s state under thermal vibration remarkably lowers the lattice potential barrier, which enhances anharmonic scattering between phonons. This understanding is confirmed by temperature-dependent Raman spectra measurements. Our study offers an insight at atomic level connecting electronic structures with phonon vibration modes, and thus sheds light on materials properties that rely on electron-phonon coupling, such as thermoelectricity and superconductivity.

cond-mat.mtrl-sci↗

arXiv2020

Origin of Irradiation Synergistic Effects in Silicon Bipolar Transistors: a Review

The practical damage of silicon bipolar devices subjected to mixed ionization and displacement irradiations is usually evaluated by the sum of separated ionization and displacement damages. However, recent experiments show clear difference between the practical and summed damages, indicating significant irradiation synergistic effects (ISEs). Understanding the behaviors and mechanisms of ISEs is essential to predict the practical damages. In this work, we first make a brief review on the state of the art, critically emphasizing on the difficulty encountered in previous models to understand the dose rate dependence of the ISEs. We then introduce in detail our models explaining this basic phenomenon, which can be described as follows. Firstly, we show our experimental works on PNP and NPN transistors. A variable neutron fluence and $γ$-ray dose setup is adopted. Fluence-dependent `tick'-like and sublinear dose profiles are observed for PNP and NPN transistors, respectively. Secondly, we describe our theoretical investigations on the positive ISE in NPN transistors. We propose an atomistic model of transformation and annihilation of $\rm V_2$ displacement defects in p-type silicon under ionization irradiation, which is totally different from the traditional picture of Coulomb interaction of oxide trapped charges in silica on charge carriers in irradiated silicon. The predicted novel dose and fluence dependences are fully verified by the experimental data. Thirdly, the mechanism of the observed negative ISE in PNP transistors is investigated in a similar way as in the NPN transistor case. The difference is that in n-type silicon, VO displacement defects also undergo an ionization-induced transformation and annihilation process. Our results show that, the evolution of displacement defects due to carrier-enhanced defect diffusion and reaction is the dominating mechanism of the ISEs.

physics.app-ph↗

arXiv2020

Exploring In$_2$(Se$_{1-x}$Te$_x$)$_3$ alloys as photovoltaic materials

In$_2$Se$_3$ in the three-dimensional (3D) hexagonal crystal structure with space group $P6_1$ ($γ$-In$_2$Se$_3$) has a direct band gap of $\sim$1.8 eV and high absorption coefficient, making it a promising semiconductor material for optoelectronics. Incorporating Te allows for tuning the band gap, adding flexibility to device design and extending the application range. Here we report the growth and characterization of $γ$-In$_2$Se$_3$ thin films, and results of hybrid density functional theory calculations to assess the electronic and optical properties of $γ$-In$_2$Se$_3$ and $γ$-In$_2$(Se$_{1-x}$Te$_x$)$_3$ alloys. The calculated band gap of 1.84 eV for $γ$-In$_2$Se$_3$ is in good agreement with data from the absorption spectrum, and the absorption coefficient is found to be as high as that of direct band gap conventional III-V and II-VI semiconductors. Incorporation of Te in the form of $γ$-In$_2$(Se$_{1-x}$Te$_x$)$_3$ alloys is an effective way to tune the band gap from 1.84 eV down to 1.23 eV, thus covering the optimal band gap range for solar cells. We also discuss band gap bowing and mixing enthalpies, aiming at adding $γ$-In$_2$Se$_3$ and $γ$-In$_2$(Se$_{1-x}$Te$_x$)$_3$ alloys to the available toolbox of materials for solar cells and other optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2019

A realistic dimension-independent approach for charged defect calculations in semiconductors

First-principles calculations of charged defects have become a cornerstone of research in semiconductors and insulators by providing insights into their fundamental physical properties. But current standard approach using the so-called jellium model has encountered both conceptual ambiguity and computational difficulty, especially for low-dimensional semiconducting materials. In this Communication, we propose a physical, straightforward, and dimension-independent universal model to calculate the formation energies of charged defects in both three-dimensional (3D) bulk and low-dimensional semiconductors. Within this model, the ionized electrons or holes are placed on the realistic host band-edge states instead of the virtual jellium state, therefore, rendering it not only naturally keeps the supercell charge neutral, but also has clear physical meaning. This realistic model reproduces the same accuracy as the traditional jellium model for most of the 3D semiconducting materials, and remarkably, for the low-dimensional structures, it is able to cure the divergence caused by the artificial long-range electrostatic energy introduced in the jellium model, and hence gives meaningful formation energies of defects in charged state and transition energy levels of the corresponding defects. Our realistic method, therefore, will have significant impact for the study of defect physics in all low-dimensional systems including quantum dots, nanowires, surfaces, interfaces, and 2D materials.

cond-mat.mtrl-sci↗

arXiv2019

Flat Bands in Twisted Bilayers of Two-Dimensional Polar Materials

The existence of Bloch flat bands provides an facile pathway to realize strongly correlated phenomena in materials. Using density-functional theory and tight-binding approach, we show that the flat bands can form in twisted bilayer of hexagonal boron nitride ($h$BN). However, unlike the twisted graphene bilayer where a magic angle is needed to form the flat band, for the polar $h$BN, the flat bands can appear as long as the twisted angle is less than certain critical values. Our simulations reveal that the valence band maximum (conduction band minimum) states are predominantly resided in the regions of the moiré supperlattice where the anion N (cation B) atoms in both layers are on top of each other. The preferential localization of these valence and conduction states originate from the chemical potential difference between N and B and is enhanced by the stacking effects of N and B in both layers, respectively, as demonstrated by an analysis of the energy level order of the $h$BN bilayers with different stacking patterns. When these states are spatially localized because regions with a specific stacking pattern are isolated for moiré supperlattices at sufficient small twist angle, completely flat bands will form. This mechanism is applicable to other twisted bilayers of two-dimensional polar crystals.

cond-mat.mtrl-sci↗

arXiv2019

Bismuth-doped Ga2O3 as candidate for p-type transparent conducting material

Gallium oxide (Ga2O3) is a wide-band-gap semiconductor promising for UV sensors and high power transistor applications, with Baliga's figure of merit that far exceeds those of GaN and SiC, second only to diamond. Engineering its band structure through alloying will broaden its range of applications. Using hybrid density functional calculations we study the effects on adding Bi to Ga2O3. While in III-V semiconductors, such as GaAs and InAs, Bi tend to substitute on the pnictide site, we find that in Ga2O3, Bi prefers to substitute on the Ga site, resulting in dilute (Ga_{1-x}Bi_{x})2O3 alloys with unique electronic structure properties. Adding a few percent of Bi reduces the band gap of Ga2O3 by introducing an intermediate valence band that is significantly higher in energy than the valence band of the host material. This intermediate valence band is composed mainly of Bi 6s and O 2p orbitals, and it is sufficiently high in energy to provide opportunity for p-type doping.

cond-mat.mtrl-sci↗

arXiv2019

Mechanism of Synergistic Effects of Neutron- and Gamma-Ray-Radiated PNP Bipolar Transistors

The synergistic effects of neutron and gamma ray radiated PNP transistors are systematically investigated as functions of the neutron fluence, gamma ray dose, and dose rate. We find that the damages show a `tick'-like dependence on the gamma ray dose after the samples are radiated by neutrons. Two negative synergistic effects are derived, both of which have similar magnitudes as the ionization damage (ID) itself. The first one depends linearly on the gamma ray dose, whose slope depends quadratically on the initial displacement damage (DD) and can be attributed to the healing of neutron-radiation-induced defects in silicon. The second one has an exponential decay with the gamma ray dose, whose amplitude shows a rather strong enhanced low-dose-rate sensitivity (ELDRS) effect and can be attributed to the passivation of neutron-induced defects near the silica/silicon interface by the gamma-ray-generated protons in silica, which can penetrate the silica/silicon interface to passivate the neutron-induced defects in silicon. The simulated results based on the proposed model match the experimental data very well, but differ from previous model, which does not assume annihilation or passivation of the displacement defects. The unraveled defect annealing mechanism is important because it implies that displacement damages can be repaired by gamma ray radiation or proton diffusion, which can have important device applications in the space or other extreme environments.

physics.app-ph↗

arXiv2019

Enhancing CdTe Solar Cell Performance by Reducing the "Ideal" Bandgap of CdTe through CdTe1-xSex Alloying

CdTe is one of the leading materials for low cost, high efficiency thin-film solar cells, because it has a high absorption coefficient and a nearly ideal band gap of 1.48 eV for solar cell according to the Shockley-Queisser limit. However, its solar to electricity power conversion efficiency (PCE) is hindered by the relatively low open circuit voltage (VOC) due to intrinsic defect related issues. Here, we propose the strategy of improving CdTe solar cell performance byr reducing the "ideal" band gap of CdTe to gain more short-circuit current from long-wavelength absorption without sacrificing much VOC. Alloying CdTe with CdSe seems to be the most appropriate approach to reduce the band gap because of the large optical bowing and relatively small lattice mismatch in this system, even though CdSe has larger band gap than CdTe. Using the first principle hybrid functional calculation, we find that the minimum band gap of the CdTe1-xSex alloy can be reduced from 1.48 eV at x=0 to 1.39 eV at x=0.32. We also show that the formation of the alloy can improve the defect property, for example, p-type doping of CdTe by CuCd can be greatly enhanced by the alloying effects.

cond-mat.mtrl-sci↗

arXiv2018

Enabling visible-light absorption and p-type doping in In2O3 by adding Bi

In2O3 is a prototype wide-band-gap semiconductor that exhibits metallic conductivity when highly doped with Sn while retaining a high degree of transparency to visible light. It is widely used as a transparent window/electrode in solar cells and LEDs. The functionality of In2O3 would be greatly extended if p-type conductivity could also be achieved. Using electronic structure calculations, we show that adding Bi to In2O3, in the form of dilute (In_{1-x}Bi_{x})_2O3} alloys, leads to a new valence band that is sufficiently higher in energy than the original O-2p valence band to allow for p-type doping. Moreover, the raised valence band in the (In_{1-x}Bi_{x})_2O3} dilute alloys leads to strong optical absorption in the visible spectrum, opening up for new applications such as a wide band gap absorber layer in tandem solar cells.

cond-mat.mtrl-sci↗

arXiv2018

Unified theory of the direct or indirect bandgap nature of conventional semiconductors

Although the direct or indirect nature of the bandgap transition is an essential parameter of semiconductors for optoelectronic applications, the understanding why some of the conventional semiconductors have direct or indirect bandgaps remains ambiguous. In this Letter, we revealed that the existence of the occupied cation d bands is a prime element in determining the directness of the bandgap of semiconductors through the s-d and p-d couplings, which push the conduction band energy levels at the X- and L-valley up, but leaves the Γ-valley conduction state unchanged. This unified theory unambiguously explains why Diamond, Si, Ge, and Al-containing group III-V semiconductors, which do not have active occupied d bands, have indirect bandgaps and remaining common semiconductors, except GaP, have direct bandgaps. Besides s-d and p-d couplings, bond length and electronegativity of anions are two remaining factors regulating the energy ordering of the Γ-, X-, and L-valley of the conduction band, and are responsible for the anomalous bandgap behaviors in GaN, GaP, and GaAs that have direct, indirect, and direct bandgaps, respectively, despite the fact that N, P, and As are in ascending order of the atomic number. This understanding will shed light on the design of new direct bandgap light-emitting materials.

cond-mat.mtrl-sci↗

arXiv2018

Strong Proton-Defect Interaction in Synergistic Irradiation Damage System

We experimentally investigated total ionizing dose (TID) response of the input-stage PNP transitor in an operational amplifier LM324N with various initial displacement damage (IDD). We found that, the damage first decreases and then increases with the total dose, which can be exactly described by a dose-rate-dependent linear generation term, an IDD-dependent linear annealing term, and a dose-rate-dependent exponential annealing term. We demonstrate that, the first two terms are the well-known TID and injection annealing effect, respectively, while the third term stems from the reactions between the TID-induced protons diffusing from silica and the defects generated in silicon, which implies the presence of a unexplored proton-defect interaction between TID and DD effects. Moreover, we find that such an interaction is as strong as the injection annealing. Our work show that, beside the well-known Coulomb interaction of trapping charge in silica with carriers in silicon, a strong proton-defect interaction also plays important role in the synergistic damage.

physics.space-ph↗

arXiv2018

Photocorrosion-limited maximum efficiency of solar photoelectrochemical water splitting

Photoelectrochemical (PEC) water splitting to generate hydrogen is one of the most studied methods for converting solar energy into clean fuel because of its simplicity and potentially low cost. Despite over 40 years of intensive research, PEC water splitting remains in its early stages with stable efficiencies far less than 10%, a benchmark for commercial applications. Here, we revealed that the desired photocorrosion stability sets a limit of 2.48 eV (relative to the normal hydrogen electrode (NHE)) for the highest possible potential of the valence band (VB) edge of a photocorrosion-resistant semiconducting photocatalyst. We further demonstrated that such limitation has a deep root in underlying physics after deducing the relation between energy position of the valence band edge and free-energy for a semiconductor. The disparity between the stability-limited VB potential at 2.48 V and the oxygen evolution reaction (OER) potential at 1.23 V vs NHE reduces the maximum STH conversion efficiency to approximately 8% for long-term stable single-bandgap PEC water splitting cells. Based on this understanding, we suggest that the most promising strategy to overcome this 8% efficiency limit is to decouple the requirements of efficient light harvesting and chemical stability by protecting the active semiconductor photocatalyst surface with a photocorrosion-resistant oxide coating layer.

cond-mat.mtrl-sci↗

arXiv2017

Prediction of Ideal Topological Semimetals with Triply Degenerate Points in NaCu$_3$Te$_2$ Family

Triply degenerate points (TDPs) in band structure of a crystal can generate novel TDP fermions without high-energy counterparts. Although identifying ideal TDP semimetals, which host clean TDP fermions around the Fermi level ($E_F$) without coexisting of other quasiparticles, is critical to explore the intrinsic properties of this new fermion, it is still a big challenge and has not been achieved up to now. Here, we disclose an effective approach to search for ideal TDP semimetals via selective band crossing between antibonding $s$ and bonding $p$ orbitals along a line in the momentum space with $C_{3v}$ symmetry. Applying this approach, we have successfully identified the NaCu$_3$Te$_2$ family of compounds to be ideal TDP semimetals, where two and only two pairs of TDPs are located around the $E_F$. Moreover, we reveal an interesting mechanism to modulate energy splitting between a pair of TDPs, and illustrate the intrinsic features of TDP Fermi arcs in these ideal TDP semimetals.

cond-mat.mtrl-sci↗

arXiv2017

Microscopic mechanism of tunable band gap in potassium doped few-layer black phosphorus

Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was experimentally observed to show a widely tunable band gap by means of the deposition of potassium (K) atoms on the surface, thereby allowing great flexibility in design and optimization of electronic and optoelectronic devices. Here, based on the density-functional theory calculations, we demonstrates that the donated electrons from K dopants are mostly localized at the topmost BP layer and such a surface charging efficiently screens the K ion potential. It is found that, as the K doping increases, the extreme surface charging and its screening of K atoms shift the conduction bands down in energy, i.e., towards higher binding energy, because they have more charge near the surface, while it has little influence on the valence bands having more charge in the deeper layers. This result provides a different explanation for the observed tunable band gap compared to the previously proposed giant Stark effect where a vertical electric field from the positively ionized K overlayer to the negatively charged BP layers shifts the conduction band minimum $Γ_{\rm 1c}$ (valence band minimum $Γ_{\rm 8v}$) downwards (upwards). The present prediction of $Γ_{\rm 1c}$ and $Γ_{\rm 8v}$ as a function of the K doping reproduces well the widely tunable band gap, anisotropic Dirac semimetal state, and band-inverted semimetal state, as observed by angle-resolved photoemission spectroscopy experiment. Our findings shed new light on a route for tunable band gap engineering of 2D materials through the surface doping of alkali metals.

cond-mat.mtrl-sci↗