Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü Koleksiyonu

Permanent URI for this collectionhttps://hdl.handle.net/20.500.12573/207

Browse

Now showing 1 - 20 of 404

Ab initio simulation of amorphous BC3
(Elsevier B.V., 2020) Durandurdu M.; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü
We report the structural and electrical properties of an amorphous BC3 model based on ab initio molecular dynamics simulations. The amorphous network is achieved from the melt and has a layer-like structure consisting of mainly hexagonal (six membered) rings as in the crystal. However, the distribution of boron atoms in the noncrystalline configuration appears to differ significantly from that of boron atoms in the crystal. The network is a solid solution and has randomly distributed nanosized graphene-like domains at each layer. Boron atoms have a tendency to form more overcoordinated defects involving with boron-boron homopolar bond(s). The mean coordination of boron and carbon atoms is 3.2 and 3.0, respectively. Interestingly the amorphous configuration is found to have a slightly higher density and bulk modulus than the crystal, which are attributed to the existence of overcoordinated units in the amorphous state. Based on the localization of the band tail states, noncrystalline BC3 is speculated to be a semiconducting material.
Ab initio study of boron-rich amorphous boron carbides
(WILEY, 2023) Yıldız, Tevhide Ayça; Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Yıldız, Tevhide Ayça; Durandurdu, Murat
Amorphous boron carbide compositions having high B contents (BxC1−x, 0.50 ≤ x ≤ 0.95) are systematically created by way of ab initio molecular dynamics calculations, and their structural, electrical, and mechanical characteristics are inclusively investigated. The coordination number of both B and C atoms increases progressively with increasing B/C ratio and more close-packed materials having pentagonal pyramid motifs form. An amorphous diamond-like local arrangement is found to be dominant up to 65% B content, and beyond this content, a mixed state of amorphous diamond– and B-like structures is perceived in the models because sp3 hybridization around C atoms is still leading one for all compositions. The pentagonal pyramid motifs around C atoms are anticipated to appear beyond 65% content. The intericosahedral linear C–B–C chains do not form in any model. All amorphous boron carbides are semiconducting materials. The mechanical properties gradually increase with increasing B concentration, and some amorphous compositions are proposed to be hard materials on the basis of their Vickers hardness estimation.
Activation of methane by Os+: Guided-ion-beam and theoretical studies
(CHEMM, 2013) Armentrout P.B.; Parke, Laura; Hinton, Christopher; Citir, Murat; 0000-0002-7957-110X; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Citir, Murat
Activation of methane by the third-row transition-metal cation Os + is studied experimentally by examining the kinetic energy dependence of reactions of Os+ with CH4 and CD4 using guided-ion-beam tandem mass spectrometry. A flow tube ion source produces Os+ in its electronic ground state and primarily in the ground spin-orbit level. Dehydrogenation to form [Os,C,2 H]++H2 is exothermic, efficient, and the only process observed at low energies for reaction of Os+ with methane, whereas OsH+ dominates the product spectrum at higher energies. The kinetic energy dependences of the cross sections for several endothermic reactions are analyzed to give 0K bond dissociation energies (in eV) of D0(Os+-C)=6.20±0. 21, D0(Os+-CH)=6.77±0.15, and D0(Os +-CH3)=3.00±0.17. Because it is formed exothermically, D0(Os+-CH2) must be greater than 4.71eV, and a speculative interpretation suggests the exothermicity exceeds 0.6eV. Quantum chemical calculations at the B3LYP/def2-TZVPP level show reasonable agreement with the experimental bond energies and with previous theoretical values available. Theory also provides the electronic structures of the product species as well as intermediates and transition states along the reactive potential energy surfaces. Notably, the structure of the dehydrogenation product is predicted to be HOsCH+, rather than OsCH2+, in contrast to previous work.
Advanced tunability of optical properties of CdS/ZnSe/ZnTe/CdSe multi-shell quantum dot by the band edge engineering
(ELSEVIER, 2022) Koc, Fatih; Kavruk, Ahmet Emre; Sahin, Mehmet; 0000-0002-9419-1711; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Şahin, Mehmet
In this study, the advanced manipulability of wave functions in a type-II multi-shell hetero-nanostructure (MS-HNS) and the tunability of radiative exciton lifetime over a wide range with and/or without changing in transition energies has been demonstrated by the band edge engineering. For this purpose, the electronic and optical properties of exciton (X) and biexciton (XX) in a spherical CdS/ZnSe/ZnTe/CdSe HNS have been explored in detail. In the calculations, effects of all Coulombic interactions between the charges have been taken into account on the wave functions. Moreover, in the case of XX, the exchange–correlation potential between the same charged particles has also been considered. The results have been presented as a function of CdS core radius and ZnSe shell thickness and the probable physical reasons have been discussed in detail.
Advances in the computation of nmr parameters for inorganic nuclides
(ELSEVIER, 2023) Holmes, Sean T.; Alkan, Fahri; Dybowski, Cecil; 0000-0002-4046-9044; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Alkan, Fahri
In this article, we discuss practical aspects of the computation of NMR parameters of inorganic nuclides, as well as insights afforded by such calculations into the characterization of molecular-level structure and dynamics and the validation of theoretical models. An emphasis is placed on calculation of the magnetic shielding tensors of solids using cluster-based models that account for intermolecular interactions. In particular, the use of valence modification of terminal atoms using bond valence theory (VMTA/BV), which reduces net charges on clusters through terminal pseudoatoms with nonstandard nuclear charges, is demonstrated to be a robust technique for calculations on nuclei in network solids. Cluster-based calculations, including those that employ the VMTA/BV method, afford a unique opportunity to calculate magnetic shielding tensors for nuclei in solids by using density functional theory approximations beyond the generalized gradient approximation and by incorporating relativistic effects at the spin-orbit level. These developments are spurred by use of the zeroth-order regular approximation (ZORA), which provides a robust method of accounting for relativistic effects (up to the spin-orbit level) experienced by valence electrons. Calculations of NMR parameters are discussed for fluorine, cadmium, tin, tellurium, mercury, lead, and platinum, all of which have seen significant advances in recent years. These examples highlight the importance of such factors as coordination geometry, oxidation state, relativistic effects, and density functional approximations on computed magnetic shielding tensors.
Advantage of co-culture strategy for targeted cancer treatment and in vitro studies
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2021) Bayram, Nurun Nisa; Isoglu, Sevil Dincer; Baran, Yael; Ulu, Gizem Tugce; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Bayram, Nurun Nisa; Isoglu, Sevil Dincer
Advantage of co-culture strategy for targeted cancer treatment and in vitro studies
Ambipolar small molecular semiconductor-based heterojunction diode
(ELSEVIER SCIENCE SAPO BOX 564, 1001 LAUSANNE, SWITZERLAND, 2016) Ocaya, R. O.; Ozdemir, Mehmet; Ozdemir, Resul; Al-Ghamdi, Ahmed; Usta, Hakan; Farooq, W. A.; Yakuphanoglu, F.; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Ozdemir, Mehmet; Ozdemir, Resul
A heterojunction diode based on an ambipolar organic semiconductor 2,8-bis(5-(2-octyldodecyl)thien-2-yl)indeno[1,2-b]fluorene-6,12-dione (20D-TIFDKT) was fabricated on p-Si using a drop-casting technique. The current-voltage and capacitance-voltage characteristics of Al/20D-TIFDKT/p-Si/Al devices with aluminized contacts were investigated under dark and 100 mW/cm(2) illumination intensity. The result is a novel interface-state controlled diode device that is shown to be rectifying. In the forward, bias it has a current that depends on the illumination intensity at constant bias, showing potential application in low-power solar cell application. In the reverse bias, it has a response that depends on the illumination intensity regardless of the applied reverse bias. This suggests a potential use as a sensor in photoconductive applications. Between 0 and 0.7 V forward bias, the ideality factor, series resistance and barrier height average at 2.35, 67.6 k Omega and 0.842 eV, respectively, regardless of illumination. (C) 2016 Elsevier B.V. All rights reserved.
Amorphous BC5 from first principles calculations
(ELSEVIER, 2022) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Durandurdu, Murat
A boron-substituted amorphous graphite (BC5) network is generated using a first principles molecular dynamics simulation and its atomic structure and electrical and mechanical properties are discussed in details. The network has a layered structure with primarily hexagonal (six membered) rings and its average coordination is about 3.0. The material is a solid solution having a minor amount of B-B homopolar bonds. It is structurally different from the BC5 crystal or monolayers proposed in the literature. The model is a semimetal material based on a generalized gradient approximation with the Hubbard correction (GGA+U) calculation. When its mechanical properties are concerned, they are comparable with those of graphite or amorphous graphite.
Amorphous boron arsenide
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2019) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü
The short-range order and electrical properties of amorphous boron arsenide (BAs) are evaluated by means of ab initio molecular dynamics simulations. The amorphous model is obtained from the fast solidification of the BAs melt and consists of B-rich and As-rich domains. The average coordination number of B- and As-atoms are found as 4.97 and 3.34, respectively. B-atoms have a tendency to form pentagonal pyramidal-like configurations as commonly seen in boron or boron rich materials. Yet B-12 molecules do not develop in the system but the formation of a B-10 cluster is perceived in the network. On the other hand, As-atoms have a trend to structure chain-like motifs and four-membered rings. Amorphization yield about 31% volume expansion in the amorphous network. All these findings reveal that the model shows strong chemical disorder and its short-range order is considerably different than that of the crystal. Amorphization-induced metallization is proposed for BAs.
Amorphous boron carbide from ab initio simulations
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020) Yildiz, Tevhide Ayca; Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü
An amorphous boron carbide (a-B4C) model is generated by means of ab-initio molecular dynamics calculations within a generalized gradient approximation and its structural, mechanical and electrical features are discussed in details. The mean coordination number of B and C atoms is estimated to be 5.29 and 4.17, respectively. The pentagonal pyramid-like motifs for B atoms, having sixfold coordination, are the main building units in a-B4C and some of which involve with the development of B-12 icosahedra. On the other hand, the fourfold-coordinated units are the leading configurations for C atoms. Surprisingly the formation of C-C bonds is found to be less favorable in the noncrystalline network, compared to the crystal. a-B4C is a semiconducting material having an energy band gap considerably less than that of the crystal. A noticeably decrease in the mechanical properties of B4C is observed by amorphization. Nonetheless a-B4C is categorized as a hard material due to its high Vickers hardness of about 24 GPa.
Amorphous boron carbonitride (BC4N) from ab initio simulations
(ELSEVIER, 2024) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Durandurdu, Murat
This study utilizes ab initio molecular dynamics simulations to explore the structure and properties of amorphous boron carbonitride (a-BC4N). A 432-atom model, generated via a conventional melt-and-quench technique, exhibits a graphite-like structure with all elements possessing an average coordination number of about 3.0. C atoms dominate within individual layers, interspersed with distinct BN domains. This atomic arrangement deviates considerably from that proposed for crystalline BC4N structures. Despite this structural variation, the a-BC4N model is likely a narrow band gap semiconductor (0.15 eV), similar to its crystalline counterparts. In terms of mechanical properties, a-BC4N demonstrates similarities with various layered materials while exhibiting a notably larger bulk modulus.
Amorphous boron nitride at high pressure
(TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2016) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Durandurdu, Murat
The pressure-induced phase transformation in hexagonal boron nitrite and amorphous boron nitrite is studied using ab initio molecular dynamics simulations. The hexagonal-to-wurtzite phase transformation is successfully reproduced in the simulation with a transformation mechanism similar to one suggested in experiment. Amorphous boron nitrite, on the other hand, gradually transforms to a high-density amorphous phase with the application of pressure. This phase transformation is irreversible because a densified amorphous state having both sp(3) and sp(2) bonds is recovered upon pressure release. The high-density amorphous state mainly consists of sp(3) bonds and its local structure is quite similar to recently proposed intermediate boron nitrite phases, in particular tetragonal structure (P4(2)/mnm), rather than the known the wurtzite or cubic boron nitrite due to the existence of four membered rings and edge sharing connectivity. On the basis of this finding we propose that amorphous boron nitrite might be best candidate as a starting structure to synthesize the intermediate phase(s) at high pressure and temperature (probably below 800 degrees C) conditions.
Amorphous boron phosphide: An ab initio investigation
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2021) Bolat, Suleyman; Durandurdu, Murat; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Durandurdu, Murat
We generate a structural model of amorphous boron phosphide (BP) by quenching the melt via ab initio molecular dynamics calculations and compare it structurally and electrically with the crystal. We find that both phases of BP have a significantly different short-range order. Namely, the amorphous network presents strong chemical disorder and structural defects. P-atoms form only undercoordinated defects while B atoms present both undercoordinated and overcoordinated defects. The mean coordination number of B and P atoms is 4.17 and 3.69, correspondingly. Some of overcoordinated B atoms with chemical disorder yield the formation of pentagonal-pyramid-like motifs and a cage-like B10 cluster in the amorphous network. About 13 % volume expansion is observed by amorphization, probably due to the low-coordinated structural defects. The amorphous configuration is semiconductor as in the crystal but has a smaller energy band gap.
Amorphous boron suboxide
(WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2019) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü
We study the atomic structure and the electronic and mechanical properties of amorphous boron suboxide (B6O) using an ab initio molecular dynamic technique. The amorphous network is attained from the rapid solidification of the melt and found to consist of boron and oxygen-rich regions. In the boron-rich regions, boron atoms form mostly perfect or imperfect pentagonal pyramid-like configurations that normally yield the construction of ideal and incomplete B-12 molecules in the model. In addition to the B-12 molecules, we also observe the development of a pentagonal bipyramid (B-7) molecule in the noncrystalline structure. In the oxygen-rich regions, on the other hand, boron and oxygen atoms form threefold and twofold coordinated motifs, respectively. The boron-rich and oxygen-rich regions indeed represent structurally the characteristic of amorphous boron and boron trioxide (B2O3). The amorphous phase possesses a small band gap energy with respect to the crystal. On the bases of the localization of the tail states, we suggest that the p-type doping might be more convenient than the n-type doping in amorphous B6O. Bulk modulus and Vickers hardness of the noncrystalline configuration is estimated are be 106 and 13-18 GPa, respectively, which are noticeably less than those of the crystalline structure. Such a noticeable decrease in the mechanical properties is attributed to the presence of open structured B2O3 glassy domains in the amorphous model.
Amorphous carbon nitride (C3N4)
(ELSEVIER, 2024) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Durandurdu, Murat
This detailed investigation employs an ab initio approach to explore the atomic structure and electronic properties of an amorphous carbon nitride (C3N4) model. The model, designed with an exact 3:4 ratio, is based on an amorphous boron nitride configuration. The study reveals crucial insights into the mean coordination number for C and N atoms within the amorphous structure. With values of 2.95 for C atoms and 2.21 for N atoms, these coordination numbers closely resemble those observed in graphite-like crystals. The local structure of the amorphous network exhibits similarities to the triazine-based graphitic C3N4 crystal and is notably devoid of homopolar bonds. The estimated band gap for the amorphous C3N4 model is 1.2 eV, representing a significant reduction compared to the crystal structure, which exhibits a band gap of about 2.93 eV as determined through GGA+U calculations.
Amorphous GaN: Polyamorphism and crystallization at high pressure
(ELSEVIER, 2024) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Durandurdu, Murat
Employing constant pressure ab initio simulations, we have shed light on the previously unknown high-pressure behavior of amorphous gallium nitride. Our findings reveal a two-step transformation sequence under pressure. The initial transition involves a polyamorphic transformation from a low-density amorphous (LDA) phase to a high-density amorphous (HDA) phase with an average coordination number of 5.4. Upon pressure release, the HDA state partially reverts to a denser amorphous network with a higher coordination number (4.34) compared to the original LDA phase. Further pressurization triggers the crystallization of the HDA state into a rocksalt structure. Remarkably, the electronic structure of the amorphous forms of GaN exhibits insignificant sensitivity to changes in coordination number, maintaining a band gap of approximately 1.7–2.0 eV across all phases.
Amorphous magnesium silicide
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2018) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü
A first principles molecular dynamics technique is employed to generate an amorphous magnesium silicide (Mg2Si) model from its liquid state and its structural, electrical and mechanical features are disclosed for the first time. Si atoms form predominantly the standard square dodecahedron-like and the tri-capped trigonal prism-like configurations while Mg atoms arrange themselves primarily in higher coordinated crystal-like and icosahedrallike polyhedrons. The mean coordination number of Mg and Si is estimated to be similar to 12.84 and similar to 8.2, respectively. Si-Si homopolar bonds are also presented in the amorphous network, in contrast to the crystal. Based on our findings, we propose that the amorphous model has a short-range order, quite different than that of the anti fluorite Mg2Si crystal but similar to that of metallic glasses. The different local structure of the amorphous state yields distinct electronic and mechanical properties, relative to the crystal. Within the known limitation of DFT-GGA simulations, the amorphous Mg2Si is found to be semimetal though the anti-fluorite structure is semiconductor. Furthermore, amorphous Mg2Si is predicted to be less brittle than the crystal structure. Since the potential use of the Mg2Si crystal as a biodegradable implant material is hindered because of its brittle behavior, here we propose that amorphous or nanoglass forms might eliminate this limitation of Mg2Si and hence it can serve as an implant material in near future.
Amorphous silicon hexaboride at high pressure
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2020) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü
We investigate the pressure-induced structural phase transformation of amorphous silicon hexaboride (a-SiB6) using a constant pressure first principles approach. a-SiB6 is found to undergo a gradual phase transformation to a high-density amorphous phase (HDA) in which the average coordination number of both B and Si atoms is about 6. The HDA phase consists of differently coordinated motifs ranging from 4 to 8. B-12 icosahedra are found to persist during compression of a-SiB6 and the structural modifications primarily occur around Si atoms and in the regions linking pentagonal pyramid-like configurations to each other. Upon pressure release, an amorphous structure, similar to the uncompressed one, is recovered, indicating a reversible amorphous-to-amorphous phase change in a-SiB6. When the electronic structure is considered, the HDA phase is perceived to have a wider forbidden band gap than the uncompressed one.
Amorphous silicon hexaboride: a first-principles study
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2018) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü
We report for the first time the atomic structure, electronic structure and mechanical properties of amorphous silicon hexaboride (a-SiB6) based on first-principles molecular dynamics simulation. The a-SiB6 model is generated from the melt and predominantly consists of pentagonal pyramid-like configurations and B-12 icosahedral molecules, similar to what has been observed in most boron-rich materials. The mean coordination number of B and Si atoms are 5.47 and 4.55, respectively. The model shows a semiconducting behaviour with a theoretical bandgap energy of 0.3eV. The conduction tail states are found to be highly localised and hence the n-type doping is suggested to be more difficult than the p-type doping for a-SiB6. The bulk modulus and Vickers hardness of a-SiB6 are estimated to be about 118 and 13-17GPa, respectively.
Amorphous Silicon Nanoparticles and Silicon Nanoglasses from Ab Initio Simulations
(SPRINGER LINK, 2024) Bolat, Süleyman; Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Durandurdu, Murat
The structural and electrical characteristics of spherical amorphous silicon nanoparticles (Si-NPs) with radii ranging from 9 to 15 Å, and silicon nanoglasses (Si-NGs) formed by compressing identical-sized Si-NPs, are being investigated for the first-time using ab initio simulations. Analysis reveals predominantly fourfold coordination within Si-NPs, accompanied by noticeable coordination defects. The prevalence of fourfold coordination increases with increasing Si-NP size. Si-NGs, while exhibiting similar dominant fourfold coordination, possess a small fraction of coordination defects (5–8%) primarily concentrated at the interfaces of compressed Si-NPs. Si-NGs are found to have a more open structure compared to amorphous Si. This structural variation, along with observed distortions within Si-NGs, is hypothesized to contribute to a significant narrowing of their band gaps relative to amorphous Si.

Browse

Browsing Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü Koleksiyonu by Title