Browsing by Subject "First-principles calculations"

Now showing 1 - 8 of 8

Open Access
Ab initio study of hydrogenic effective mass impurities in Si nanowires
(Institute of Physics Publishing, 2017-01) Peelaers, H.; Durgun, Engin; Partoens, B.; Bilc, D. I.; Ghosez, P.; Van De Walle C. G.; Peeters, F. M.
The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G0W0 calculations.
Open Access
An ab initio study of vertical heterostructures formed by CdO and SnC monolayers
(Elsevier, 2024-01-30) Seyedmohammadzadeh, Mahsa; Mobaraki, Arash; Tanatar, B.; Gülseren, Oğuz
Assembling two dimensional (2D) materials in vertical heterostructures is one of the main techniques for tuning electronic and optical properties. In most cases, known as van der Waals heterostructures (vdWHs), the interlayer distances are larger than typical covalent bond lengths resulting in weak interlayer interactions. It has been shown that reducing the distance between the layers can significantly alter the properties of separated layers, which is not so noticeable in vdWHs and thus creates a new platform for controlling the physical properties of 2D materials. Motivated by enhanced properties of 2D vertical heterostructures, employing ab-initio calculations based on density functional theory we examined CdO/SnC systems in four different configurations. Our results reveal that in spite of thermodynamic and mechanical stabilities of all considered structures, according to the calculated phonon frequencies, only the structure formed by placing the Sn atom on the O atom and the C atom on the Cd atom is dynamically stable at zero temperature. This structure has an interlayer distance of 2.52 Å which is smaller than the interlayer distance in typical vdWHs. We investigated the electronic and optical properties of this dynamically stable structure utilizing GW approximation and solving Bethe–Salpeter equation. Unlike the monolayer CdO which possesses a single optical absorption peak close to the red light energy, the considered CdO/SnC structure has an optical band gap of 1.14 eV, and it can absorb 13% of incident light in the blue light region.
Open Access
Columnar antiferromagnetic order of a MBene monolayer
(American Physical Society, 2021-04-16) Ozdemir, I.; Kadioglu, Y.; Yüksel, Y.; Akıncı, Ü.; Üzengi Aktürk, O.; Aktürk, E.; Çıracı, Salim
First-principles density functional theory, combined with the Monte Carlo method, predicts that the Fe2B2 monolayer of the MBene family has a stable columnar antiferromagnetic (AFM) ground state. Below the critical temperature, Tc=115 K in equilibrium, the spins rotate by the same amount in every other column of Fe atoms, but they retain the same direction in the same column. Under applied tensile strains, Tc and the order parameter can increase nonmonotonically. The onset of the columnar order can result in a transition from two dimension (2D) to 1D in magnetic, electronic, and conduction properties. The ordered magnetic state itself can be tuned by external magnetic field, whereby the columnar magnetic order changes to ferromagnetic order with a double hysteresis behavior. When terminated by Fluorine atoms, the columnar order changes to the AFM order with Tc rising above room temperature. This situation is rather unusual and insofar is fundamental for a realistic, strictly 2D monolayer and can have critical consequences in spin conduction.
Open Access
Guided lithium nucleation and growth on lithiophilic tin-decorated copper substrate
(Elsevier Inc., 2022-08-04) Ye, L.; Zhang, C.; Zhou, Y.; Ülgüt, Burak; Zhao, Y.; Qian, J.
Lithium metal is the ultimate anode choice for high energy rechargeable lithium batteries owing to its ultra-high theoretical capacity, however, Li dendrites and low Coulombic efficiency (CE) caused by disordered Li plating restrict its practical application. Herein, we develop an ultrathin Sn-decorated Cu substrate (Sn@Cu) fabricated by an electroless plating method to induce ordered Li nucleation and growth behavior. The lithiophilic Sn interfacial layer is found to play a critical role to lower the Li nucleation over-potential and promote fast Li-migration kinetics, and the underlying mechanism is revealed using the first principle calculations. Accordingly, a dense dendrite-free and Li deposition with large granular morphology is obtained, which significantly improved the CE and cycling performance of Li||Sn@Cu half cells symmetric cells. Symmetric cells using the Li-Sn@Cu electrode display a much-prolonged life span (>1200 h) with low overpotential (∼18 mV) at a high current density of 1 mA cm−2. Moreover, full cells paired with commercial LiFePO4 cathode (1.8 mAh cm−2) deliver enhanced cycling stability (0.5 C, 300 cycles) and excellent rate performance. This work provides a simple and effective way to bring about high efficiency and long lifespan substrates for practical applications.
Open Access
Intimate relationship between structural deformation and properties of single-walled carbon nanotubes
(Cambridge, 2002) Yıldırım, Taner; Gülseren, Oğuz; Çıracı, Salim
Carbon nanotubes continue to surprise scientists with their novel properties. Recently we have discovered many intimate relationships between structural deformation and the properties of single-walled nanotubes (SWNT), that could be important in technological applications. From first-principles we show that by using pressure, carbon nanotubes can be covalently joined to form one and two-dimensional networks of interlinked nanotubes. We also find that the band gap of an insulating nanotube can be engineered by elliptical distortion, which is found to be in the elastic range. This could allow the fine-tuning of the properties of SWNTs via reversible deformation and ultimately lead to variable quantum devices. Finally, we have very recently shown that the chemical reactivity of nanotubes can be tuned by elliptical deformation, which may provide a way to attach various atoms such as H and metals to a specific location on a nanotube.
Open Access
Lattice dynamics and elastic properties of lanthanum monopnictides
(2008) Gökoǧlu G.; Erkişi, A.
In this study, first principles calculation results of the second order elastic constants and lattice dynamics of two lanthanum monopnictides, LaN and LaBi, which crystallize in rock-salt structure (B1 phase), are presented. Calculations were based on plane wave basis sets and pseudopotential methods in the framework of Density Functional Theory (DFT) with generalized gradient approximation. Elastic constants are calculated by tetragonal and orthorhombic distortions on cubic structure. Phonon dispersion spectra was constructed in the linear response approach of the Density Functional Perturbation Theory (DFPT). The complete phonon softening with negative frequencies and large elastic anisotropy were observed for LaN single crystal as a sign of the structural instability. The phonon dispersion curve for LaBi is typical for lanthanum monopnictides and does not show any anomalous physical property. The calculated structural quantities for both LaN and LaBi systems agree well with the available experimental and theoretical data. © 2008 Elsevier Ltd. All rights reserved.
Open Access
Magnetization of silicene via coverage with gadolinium: effects of thickness, symmetry, strain, and coverage
(American Physical Society, 2021-12-14) Demirci, S.; Gorkan, T.; Çallioğlu, Şafak; Yüksel, Y.; Akıncı, Ü.; Aktürk, E.; Çıracı, Salim
When covered by gadolinium (Gd) atoms, silicene, a freestanding monolayer of Si atoms in a honeycomb network, remains stable above the room temperature and becomes a two-dimensional (2D) ferromagnetic semiconductor, despite the antiferromagnetic ground state of three-dimensional bulk GdSi2 crystal. In thin GdSi2 multilayers, even if magnetic moments are ordered parallel in the same Gd atomic planes, they are antiparallel between nearest Gd planes; hence they exhibit a ferrimagnetic behavior. In contrast, a freestanding Gd2Si2 monolayer constructed by covering silicene from both sides by Gd atoms is a stable antiferromagnetic metal due to the mirror symmetry. While multilayers covered by Gd from both sides having an odd number of Gd planes have a ferrimagneticlike ground state, even-numbered ones have antiferromagnetic ground state, but none of them is ferromagnetic. Silicon atoms intervening between Gd planes are responsible for these intriguing magnetic orders conforming with the recent experiments performed on Si(111) surface. Additionally, the magnetic states of these 2D gadolinium disilicide monolayers can be monitored by applied tensile strain and by the coverage/decoration of Gd. These predictions obtained by using first-principles, spin-polarized, density functional theory calculations combined with Monte Carlo simulations herald that C, B, Si, Ge, Sn, and their compounds functionalized by rare-earth atoms can lead to novel nanostructures in 2D spintronics.
Open Access
Tuning structural and electronic properties of two-dimensional aluminum monochalcogenides: prediction of Janus Al2 X X′ (X / X′ : O, S, Se, Te) monolayers
(American Physical Society, 2020) Demirtaş, Mehmet; Varjovi, M. Jahangirzadeh; Çiçek, Mert Miraç; Durgun, Engin
The realization of ternary, single-layer transition metal dichalcogenides has suggested a promising strategy to develop two-dimensional (2D) materials with alternative features. In this study, we design and investigate Janus aluminum monochalcogenide monolayers, Al2XX′ (X/X′=O,S,Se,Te) by using first-principles methods. Starting from binary constituents, the ternary structures are optimized without any constraint and ground-state configurations are obtained. The stability of these systems is tested by performing phonon spectra analysis and ab initio molecular dynamics simulations and all Al2XX′ monolayers other than AlTeO are confirmed to be dynamically stable. Mechanical properties are examined by calculating Young's modulus and Poisson's ratio and subsequently compared with binary counterparts. Monolayers of Al2XX′ have a brittle character but oxygenation makes them less stiff. The electronic structure is also analyzed and variation of the band gap with the type of chalcogen atoms is revealed. It is found that different from their binary counterparts, Al2XO monolayers are direct band-gap semiconductors. Additionally, modification of the electronic structure in the presence of biaxial compressive or tensile strain is investigated by taking into account possible indirect-direct band-gap transitions. Our results not only predict stable 2D ternary Al2XX′ structures but also point out them as promising materials for optoelectronic applications.