Effect of substitutional defects on resonant tunneling diodes based on armchair graphene and boron nitride nanoribbons lateral heterojunctions

• Majid Sanaeepur

Beilstein J. Nanotechnol. 2020, 11, 688–694, doi:10.3762/bjnano.11.56

• heterojunction; armchair boron nitride nanoribbon (ABNNR); armchair graphene nanoribbon (AGNR); negative differential resistance (NDR); nonequilibrium Green’s function (NEGF); resonant tunneling diode (RTD); substitutional defects; Introduction 2D materials have gained tremendous research interest due to the

Nonequilibrium Kondo effect in a graphene-coupled quantum dot in the presence of a magnetic field

• Levente Máthé and
• Ioan Grosu

Beilstein J. Nanotechnol. 2020, 11, 225–239, doi:10.3762/bjnano.11.17

• Keldysh nonequilibrium Green’s function theory by Li and co-workers [67]. They found that the Kondo peak can be observed in a wide parameter range from the Kondo regime to the mixed valence regime or to the empty orbital regime, which is in agreement with the literature [68][69][70]. In the latter two

Giant magnetoresistance ratio in a current-perpendicular-to-plane spin valve based on an inverse Heusler alloy Ti₂NiAl

• Yu Feng,
• Zhou Cui,
• Bo Wu,
• Jianwei Li,
• Hongkuan Yuan and
• Hong Chen

Beilstein J. Nanotechnol. 2019, 10, 1658–1665, doi:10.3762/bjnano.10.161

• Heusler alloys in spintronics devices. By performing first principles calculations combined with the nonequilibrium Green’s function, it is revealed that spin magnetic moments of interfacial atoms suffer a decrease, and the electronic structure shows that the TiNiB-terminated structure possesses the

• × 105, and it has great application potential in spintronics devices. Keywords: current-perpendicular-to-plane geometry; Heusler alloy; nonequilibrium Green’s function; spin transport; spintronics; spin valve; Introduction Since the first theoretical prediction of the half metallicity of Heusler

• % [9]. Several CPP-SVs have employed conventional Heusler alloys such as Co2Fe0.4Mn0.6Si [10] and Co2MnSi [11], also reaching a high MR ratio. On the other hand, a state-of-the-art theoretical approach that combines first principles calculations with the Keldysh nonequilibrium Green’s function theory

Intrinsic ultrasmall nanoscale silicon turns n-/p-type with SiO₂/Si₃N₄-coating

• Dirk König,
• Daniel Hiller,
• Noël Wilck,
• Birger Berghoff,
• Merlin Müller,
• Sangeeta Thakur,
• Giovanni Di Santo,
• Luca Petaccia,
• Joachim Mayer,
• Sean Smith and
• Joachim Knoch

Beilstein J. Nanotechnol. 2018, 9, 2255–2264, doi:10.3762/bjnano.9.210

• states (DOS) when embedded in SiO2 or Si3N4. We use further h-DFT results of a Si-nanowire (NWire) covered in SiO2 and Si3N4 to examine the device behaviour of an undoped Si-NWire FET based solely on CMOS-compatible materials (e.g., Si, SiO2, Si3N4) using the nonequilibrium Green’s function (NEGF

• for nonequilibrium Green’s function (NEGF) transport simulation of undoped Si-nanowire MISFET devices and details on NEGF device simulations. Supporting Information File 162: Further discussion and data of h-DFT, UPS, and NEGF simulations. Acknowledgements D. K. acknowledges use of Leonardi mainframe

Thermoelectricity in molecular junctions with harmonic and anharmonic modes

• Bijay Kumar Agarwalla,
• Jian-Hua Jiang and
• Dvira Segal

Beilstein J. Nanotechnol. 2015, 6, 2129–2139, doi:10.3762/bjnano.6.218

• harmonic-mode junction (Equation 4) can be derived using the nonequilibrium Green’s function (NEGF) technique [40][41] assuming weak interaction between electrons and the particular vibration, employing the random phase approximation (RPA) [39][42]. This scheme involves a summation over a particular set

Electron and heat transport in porphyrin-based single-molecule transistors with electro-burnt graphene electrodes

• Hatef Sadeghi,
• Sara Sangtarash and
• Colin J. Lambert

Beilstein J. Nanotechnol. 2015, 6, 1413–1420, doi:10.3762/bjnano.6.146

• graphene electrodes (EBG) using the nonequilibrium Green’s function method and density functional theory. The porphyrin-based molecule is bound to the EBG electrodes by planar aromatic anchor groups. Due to the efficient π–π overlap between the anchor groups and graphene and the location of frontier

• gating as a result of the reduced screening. Here, we study the charge and thermal transport characteristics through a porphyrin single-molecule transistor with electro-burnt graphene electrodes using the nonequilibrium Green’s function method and density functional theory. First we discuss the

• Monkhorst–Pack k-point grid. Transport calculation: In a similar manner as described in [26][27], the mean-field Hamiltonian obtained from the converged DFT calculation or a simple tight-binding Hamiltonian was combined with our implementation of the nonequilibrium Green’s function method, the GOLLUM [28

When “small” terms matter: Coupled interference features in the transport properties of cross-conjugated molecules

• Gemma C. Solomon,
• Justin P. Bergfield,
• Charles A. Stafford and
• Mark A. Ratner

Beilstein J. Nanotechnol. 2011, 2, 862–871, doi:10.3762/bjnano.2.95

• to each electrode, with coupling strength γ = βS/3 = −1 eV. For this system we have: The transmission is then calculated by using the nonequilibrium Green’s function formalism assuming the wide-band limit for the density of states of the electrodes and setting where ρ is the density of states of the

Charge transfer through single molecule contacts: How reliable are rate descriptions?

• Denis Kast,
• L. Kecke and
• J. Ankerhold

Beilstein J. Nanotechnol. 2011, 2, 416–426, doi:10.3762/bjnano.2.47

• ., nonequilibrium Green’s function methods, they are conceptually simpler, more flexible for extensions, and from a practical point of view provide accurate results as long as strong quantum correlations do not modify the properties of the relevant subunits substantially. Keywords: inelastic charge transfer