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We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing $MoS_2$ as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs., Comment: 29 pages, 8 figures, corrected parameters in appendix

The DFT-$\frac{1}{2}$ method is a band gap correction with GW precision at a DFT computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels are similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-$\frac{1}{2}$ method for defects., Comment: 10 pages, 9 figures, accepted by Physical Review B

Previous studies have shown that positron-annihilation spectroscopy is a highly sensitive probe of the electronic structure and surface composition of ligand-capped semiconductor Quantum Dots (QDs) embedded in thin films. Nature of the associated positron state, however, whether the positron is confined inside the QDs or localized at their surfaces, has so far remained unresolved. Our positron-annihilation lifetime spectroscopy (PALS) studies of CdSe QDs reveal the presence of a strong lifetime component in the narrow range of 358-371 ps, indicating abundant trapping and annihilation of positrons at the surfaces of the QDs. Furthermore, our ab-initio calculations of the positron wave function and lifetime employing a recent formulation of the Weighted Density Approximation (WDA) demonstrate the presence of a positron surface state and predict positron lifetimes close to experimental values. Our study thus resolves the longstanding question regarding the nature of the positron state in semiconductor QDs, and opens the way to extract quantitative information on surface composition and ligand-surface interactions of colloidal semiconductor QDs through highly sensitive positron-annihilation techniques., Comment: 14 pages, 3 figures

The anomalous Hall effect (AHE) is studied on the surface of a 3D magnetic topological insulator. By applying a modified semi-classical framework, all three contributions to the AHE, the intrinsic Berry phase curvature effect, the side-jump effect and the skew scattering effects are systematically treated, and analytical expressions for the conductivities are obtained in terms of the Fermi level, the spatial orientation of the surface magnetization and the concentration of magnetic and non-magnetic impurities. We demonstrate that the AHE can change sign by altering the orientation of the surface magnetization, the concentration of the impurities and also the position of the chemical potential, in agreement with recent experimental observations. Hence, each contribution to the AHE, or even the whole AHE, can be turned off by properly adjusting the given parameters. For example, one can turn off the anomalous hall conductivity in a system with in-plane magnetization by pushing the system into the fully metallic regime.

We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum., Comment: 10 pages, 5 figures

We present an advanced method to study spin fluctuations in superconductors quantitatively, and entirely from first principles. This method can be generally applied to materials where electron-phonon coupling and spin fluctuations coexist. We employ it here to examine the recently synthesized superconductor iron tetraboride (FeB$_4$) with experimental $T_{\mathrm{c}}\sim 2.4$ K [H. Gou \textit{et al.}, Phys. Rev. Lett. \textbf{111}, 157002 (2013)]. We prove that FeB$_4$ is particularly prone to ferromagnetic spin fluctuations due to the presence of iron, resulting in a large Stoner interaction strength, $I=1.5$ eV, as calculated from first principles. The other important factor is its Fermi surface that consists of three separate sheets, among which two nested ellipsoids. The resulting susceptibility has a ferromagnetic peak around $\textbf{q}=0$, from which we calculated the repulsive interaction between Cooper pair electrons using the random phase approximation. Subsequently, we combined the electron-phonon interaction calculated from first principles with the spin fluctuation interaction in fully anisotropic Eliashberg theory calculations. We show that the resulting superconducting gap spectrum is conventional, yet very strongly depleted due to coupling to the spin fluctuations. The critical temperature decreases from $T_{\mathrm{c}}= 41$ K, if they are not taken into account, to $T_{\mathrm{c}}= 1.7$ K, in good agreement with the experimental value., Comment: 8 pages, 6 figures

A technique to measure the band gap of dielectric materials with high refractive index by means of energy electron loss spectroscopy (EELS) is presented. The technique relies on the use of a circular (Bessel) aperture and suppresses Cherenkov losses and surface-guided light modes by enforcing a momentum transfer selection. The technique also strongly suppresses the elastic zero loss peak, making the acquisition, interpretation and signal to noise ratio of low loss spectra considerably better, especially for excitations in the first few eV of the EELS spectrum. Simulations of the low loss inelastic electron scattering probabilities demonstrate the beneficial influence of the Bessel aperture in this setup even for high accelerating voltages. The importance of selecting the optimal experimental convergence and collection angles is highlighted. The effect of the created off-axis acquisition conditions on the selection of the transitions from valence to conduction bands is discussed in detail on a simplified isotropic two band model. This opens the opportunity for deliberately selecting certain transitions by carefully tuning the microscope parameters. The suggested approach is experimentally demonstrated and provides good signal to noise ratio and interpretable band gap signals on reference samples of diamond, GaN and AlN while offering spatial resolution in the nm range., Comment: 17 pages, 6 figures

The Shockley-Queisser limit is one of the most fundamental results in the field of photovoltaics. Based on the principle of detailed balance, it defines an upper limit for a single junction solar cell that uses an absorber material with a specific band gap. Although methods exist that allow a solar cell to exceed the Shockley-Queisser limit, here we show that it is possible to exceed the Shockley-Queisser limit without considering any of these additions. Merely by introducing an absorptivity that does not assume that every photon with an energy above the band gap is absorbed, efficiencies above the Shockley-Queisser limit are obtained. This is related to the fact that assuming optimal absorption properties also maximizes the recombination current within the detailed balance approach. We conclude that considering a finite thickness for the absorber layer allows the efficiency to exceed the Shockley-Queisser limit, and that this is more likely to occur for materials with small band gaps., Comment: 6 pages, 3 figures

We investigate the role of transition metal atoms of group V-b (V, Nb, and Ta) and VI-b (Cr, Mo, and W) as n- or p-type dopants in anatase TiO2 using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO2 and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerably lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO2 especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement.

We investigate scattering of the topological surface state of a three-dimensional time-reversal invariant topological insulator when graphene is deposited on the topological-insulator surface. Specifically, we consider the (111) surface of a Bi$_2$Se$_3$-like topological insulator. We present a low-energy model for the bulk graphene-topological insulator heterostructure and we calculate the transmission probability at zigzag and armchair edges of the deposited graphene, and the conductance through graphene nanoribbon barriers and show that its features can be understood from antiresonances in the transmission probability., Comment: 11 pages, 12 figures, 1 table

We present a microscopic study of superconductivity in OsB2 , and discuss the origin and characteristic length scales of the superconducting state. From first-principles we show that OsB2 is characterized by three different Fermi sheets, and we prove that this fermiology complies with recent quantum-oscillation experiments. Using the found microscopic properties, and experimental data from the literature, we employ Ginzburg-Landau relations to reveal that OsB2 is a distinctly type-I superconductor with very low Ginzburg-Landau parameter kappa - a rare property among compound materials. We show that the found coherence length and penetration depth corroborate the measured thermodynamic critical field. Moreover, our calculation of the superconducting gap structure using anisotropic Eliashberg theory and ab initio calculated electron-phonon interaction as input reveals a single but anisotropic gap. The calculated gap spectrum is shown to give an excellent account for the unconventional behavior of the superfluid density of OsB2 measured in experiments as a function of temperature. This reveals that gap anisotropy can explain such behavior, observed in several compounds, which was previously attributed solely to a two-gap nature of superconductivity.

Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated., Comment: 8 pages

Topological insulators are attracting considerable interest due to their potential for technological applications and as platforms for exploring wide-ranging fundamental science questions. In order to exploit, fine-tune, control and manipulate the topological surface states, spectroscopic tools which can effectively probe their properties are of key importance. Here, we demonstrate that positrons provide a sensitive probe for topological states, and that the associated annihilation spectrum provides a new technique for characterizing these states. Firm experimental evidence for the existence of a positron surface state near Bi$_2$Te$_2$Se with a binding energy of $E_b = 2.7 \pm 0.2 \, \text{eV}$ is presented, and is confirmed by first-principles calculations. Additionally, the simulations predict a significant signal originating from annihilation with the topological surface states and shows the feasibility to detect their spin-texture through the use of spin-polarized positron beams.

Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu- like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV/atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the Spectroscopic Limited Maximum Efficiency (SLME) of the CuAu- like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency., Comment: 12 pages, 13 figures; The supplementary information can be found at the end of the document

Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of Cu-based chalcogenides Cu$_2$-II-IV-VI$_4$ is studied. They are then screened with the aim of identifying potential absorber materials for photovoltaic applications. The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger is used as a metric for the screening. After constructing the current-voltage curve, the maximum spectroscopy dependent power conversion efficiency is calculated from the maximum power output. The role of the nature of the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum theoretical power conversion efficiency is studied. Our results show that Cu$_2$-II-GeSe$_4$ with II=Cd and Hg, and Cu$_2$-II-SnS$_4$ with II=Cd and Zn have a higher theoretical efficiency compared to the materials currently used as absorber layer.

Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd, and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications-i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass, and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy, and that they will not be compensated by anion vacancies VO or VSe.

We theoretically investigate the ground-state properties of a quantum dot defined on the surface of a strong three-dimensional time-reversal invariant topological insulator. Confinement is realized by ferromagnetic barriers and Coulomb interaction is treated numerically for up to seven electrons in the dot. Experimentally relevant intermediate interaction strengths are considered. The topological nature of the dot has interesting consequences: i) spin polarization increases and the ground state exhibits quantum phase transitions at specific angular momenta as a function of interaction strength ii) the onset of Wigner correlations takes place mainly in one spin channel, iii) the ground state is characterized by a persistent current which changes sign as a function of the radius of the dot., Comment: 5 pages, 4 figures

Recent theoretical and experimental developments in the field of electron vortex beam physics have raised questions on what exactly this novelty in the field of electron microscopy (and other fields, such as particle physics) really provides. An important part in the answer to those questions lies in scattering theory. The present investigation explores various aspects of inelastic quantum scattering theory for cylindrically symmetric beams with orbital angular momentum. The model system of Coulomb scattering on a hydrogen atom provides the setting to address various open questions: How is momentum transferred? Do vortex beams selectively excite atoms, and how can one employ vortex beams to detect magnetic transitions? The analytical approach presented here provides answers to these questions. OAM transfer is possible, but not through selective excitation; rather, by pre- and post-selection one can filter out the relevant contributions to a specific signal.

A first-principles study of the structural and electronic properies of carbon impurities in CuIn$_{1-x}$Ga$_x$Se$_{2}$ is presented. Carbon is present in organic molecules in the precursor solutions used in nonvacuum growth methods, making more efficient use of material, time and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C$_{\mathrm{Cu}}$ acts as a shallow donor, C$_{\mathrm{In}}$ and interstitial C yield deep donor levels in CuInSe$_{2}$, while in CuGaSe$_{2}$ C$_{\mathrm{Ga}}$ and interstitial C act as deep amphoteric defects. So, if present, these defects reduce the majority carrier (hole) concentration by compensating the acceptor levels and become trap states for the photogenerated minority carriers (electrons). However, the formation energies of the calculated carbon impurities are high, even under C-rich growth conditions. Therefore, these impurities are not likely to form and will probably be expelled to the intergranular region and out of the absorber layer.

We have performed a first-principles study of the p- and n-type conductivity in CuIn$_{1-x}$Ga$_x$Se$_{2}$ due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with $x$ due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe$_{2}$. From the defect formation energies, we find that In/Ga$_{\mathrm{Cu}}$ is a shallow donor, while V$_{\mathrm{Cu}}$, V$_{\mathrm{In}/\mathrm{Ga}}$ and Cu$_{\mathrm{In}/\mathrm{Ga}}$ act as shallow acceptors. Using total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions In$_{\mathrm{Cu}}$ causes strongly n-type conductivity in CuInSe$_{2}$. Under In-poor growth conditions the conductivity type in CuInSe$_{2}$ alters to p-type and compensation of the acceptors by In$_{\mathrm{Cu}}$ reduces, as observed in photoluminescence experiments. In CuGaSe$_{2}$, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe$_{2}$ shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn$_{1-x}$Ga$_x$Se$_{2}$ is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor Cu$_{\mathrm{In}/\mathrm{Ga}}$.

By considering a cylindrically symmetric generalization of a plane wave, the first Born approximation of screened Coulomb scattering unfolds two new dimensions in the scattering problem: transverse momentum and orbital angular momentum of the incoming beam. In this paper, the elastic Coulomb scattering amplitude is calculated analytically for incoming Bessel beams. This reveals novel features occurring for wide angle scattering when the incoming beam is correctly prepared. The result successfully generalizes the well known Rutherford formula, incorporating transverse and orbital angular momentum into the formalism., Comment: 9 pages, 5 figures

We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k.p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave-vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extra-valley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states., Comment: 8 pages, 8 figures

During the synthesis of ultra-thin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphene-like structures results in dramatical changes of their electronic and mechanical properties. Here we investigate the formation and reactivity of such SW defects in silicene. We report the energy barrier for the formation of SW defects in freestanding (~2.4 eV) and Ag(111)-supported (~2.8 eV) silicene and found it to be significantly lower than in graphene (~9.2 eV). Moreover, the buckled nature of silicene provides a large energy barrier for the healing of the SW defect and therefore defective silicene is stable even at high temperatures. Silicene with SW defects is semiconducting with a direct bandgap of 0.02 eV and this value depends on the concentration of defects. Furthermore, nitrogen substitution in SW defected silicene shows that the defect lattice sites are the least preferable substitution locations for the N atoms. Our findings show the easy formation of SW defects in silicene and also provide a guideline for bandgap engineering in silicene-based materials through such defects., Comment: Physical Review B (2013) accepted

The stable and unstable solutions of a square 2D extreme type-II superconductor are studied in the field of a magnetic disc. We use a preconditioned Newton-Krylov solver to find the solutions and use numerical continuation to track the solutions as the field strength varies. For a disc with a small radius, we have identified generic scenarios through which the state loses and regains its stability.

Kirchhoff's scalar diffraction theory is applied throughout photon and electron optics. It is based on the stationary electromagnetic or Schr\"odinger wave equation, and is useful in describing interference phenomena for both light and matter waves. Here, Kirchhoff's diffraction theory is derived from the relativistic Dirac equation, thus reformulated to work on Dirac spinors. The parallels with the "classic" scalar theory are highlighted, and a basic interpretation of the result obtained for the Fraunhofer diffraction limit is given. The goal of this paper is to emphasize the similarity between the two equations on the most fundamental level.

The recent experimental realization of electron vortex beams opens up a wide research domain previously unexplored. The present paper explores the relativistic properties of these electron vortex beams, and quantifies deviations from scalar wave theory. It is common in electron optics to use the Schr\"odinger equation neglecting spin. The present paper investigates the role of spin and the total angular momentum Jz and how it pertains to the vortex states. As an application, we also investigate if it is possible to use holographic reconstruction to create novel total angular momentum eigenstates in a Transmission Electron Microscope. It is demonstrated that relativistic spin coupling effects disappear in the paraxial limit, and spin effects in holographically created electron vortex beams can only be exploited by using specialized magnetic apertures., Comment: 6 pages, 2 figures

Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic, magnetic and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill site for B, N, Al and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behaviour with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics we found that the systems under study are stable up to at least T = 500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface., Comment: 9 pages, 5 figures

We consider a junction between two topological insulators, and calculate the properties of the interface states with an effective low energy Hamiltonian for topological insulators with a single cone on the surface. This system bears a close resemblance to bilayer graphene, as both result from the hybridization of Dirac cones. We find gapless interface states not only when the helicity direction of the topological surface states are oppositely oriented, but they can also exist if they are equally oriented. Furthermore, we find that the existence of the interface states can be understood from the closing of the bulk gap when the helicity changes orientation. Recently, superluminal tachyonic excitations were also claimed to exist at the interface between topological insulators. However, here we show that these interface states do not exist.

Ab initio calculations within the density-functional theory formalism are performed to investigate the ground state, electric charge doping, and electronic properties of titanium and titanium dioxide monolayers adsorbed on a graphene surface. A new ground state structrure of Ti monolayer adsorbed on graphene is reported which is shown to be stable up to T = 500 K. Effects due to lower and higher Ti adatoms coverage are studied. We find that the adsorbed Ti provides a strong n-type doping which supports recent experimental observations. On the other hand, TiO_2 can induce both p- and n-type doping in the carbon monolayer depending on whether oxygen or titanium atoms are closest to the substrate. We identify the structures which are responsible for the experimentally observed autocompensation mechanism that leads to the reversion of adsorbate effects after oxidation of the adsorbed Ti., Comment: 6 pages, 6 figures

We describe a systematic approach for the efficient numerical solution of nonlinear Schr\"odinger-type partial differential equations of the form $(K +V + g|\psi|^2)\psi=0$, with an energy operator $K$, a scalar potential $V$, and a scalar parameter $g$. Instrumental to the approach are developments in numerical linear and nonlinear algebra, specifically numerical parameter continuation. We demonstrate how a continuous sequence of solutions can be obtained regardless of their stability, so that finally the spectrum of stable and unstable solutions in the specified parameter range is fully revealed. The method is demonstrated for the GL equation in a three-dimensional superconducting domain with an inhomogeneous magnetic field, a numerically demanding problem known to have an involved solution landscape.

The hydrogen interstitial and the substitutional Al_Zn, Ga_Zn and In_Zn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen., Comment: 4 pages, 5 figures

\textit{Ab initio} calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the $\Gamma$-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 $\mathrm{N} \mathrm{m}^{-1}$., Comment: 8 pages, 5 figures