Keywords: عملکرد سبز غیر تعادل; Non-equilibrium Green's function; Density functional theory; Armchair phosphorene nanoribbons; Sensitivity;
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Keywords: عملکرد سبز غیر تعادل; Non-equilibrium Green's function; Density functional theory; Carbon nanotube; Transmission; Horseradish peroxidase; Differential pulse voltammetry;
Keywords: عملکرد سبز غیر تعادل; Quantum dot; Thermoelectric effect; Non-equilibrium Green's function; Thermoelectric figure of merit;
Keywords: عملکرد سبز غیر تعادل; Graphene nanoflake; Electronic transport; Non-equilibrium Green's function;
Influence of anchoring groups on single-molecular junction conductance: Theoretical comparative study of thiol and amine
Keywords: عملکرد سبز غیر تعادل; Density-functional theory; Non-equilibrium Green's function; Molecular device; Anchoring group; Negative differential resistance;
Keywords: عملکرد سبز غیر تعادل; Single walled carbon nanotube device; Non-equilibrium green's function; Negative differential resistance; Doping; Extended Huckel theory;
Tuning of the electronic and transport properties of phosphorene nanoribbons by edge types and edge defects
Keywords: عملکرد سبز غیر تعادل; Bans structures; Phosphorene nanoribbons; Negative differential resistance; Density-functional theory; Non-equilibrium Green's function;
Keywords: عملکرد سبز غیر تعادل; Molecular electronics; Negative differential resistance; First-principles; Non-equilibrium Green's function; Density functional theory;
The rectifying effect of heterojunctions composed of carbon and boron nitride nanotubes
Keywords: عملکرد سبز غیر تعادل; Density-functional theory; Non-equilibrium Green's function; Electronic transport; Rectifying effect; Nano rectifier; Nanotube heterojunction;
Keywords: عملکرد سبز غیر تعادل; Density functional theory; Electron transport; Non-equilibrium Green's function; Single metallocene molecule
Keywords: عملکرد سبز غیر تعادل; Electronic transport; Tetracene; Rubrene; Non-equilibrium Green's function; Density functional theory
Keywords: عملکرد سبز غیر تعادل; Electron transport properties; Non-equilibrium Green's function; SWNT; Current–voltage characteristic
Keywords: عملکرد سبز غیر تعادل; Molecular electronics; First-principles; Non-equilibrium Green's function; Density functional theory; Negative differential resistance
Keywords: عملکرد سبز غیر تعادل; Negative differential resistance; Zigzag-edged trigonal graphene; Density functional theory; Non-equilibrium Green's function;
Keywords: عملکرد سبز غیر تعادل; Molecular device; Density functional theory; Non-equilibrium Green's function; Rectification behavior; Boron and nitrogen co-doping
Keywords: عملکرد سبز غیر تعادل; Conductance; Oscillation; Density functional theory; Non-equilibrium Green's function; Silicon atomic chain
The electronic and transport properties of zigzag β-antimonene nanoribbons
Keywords: عملکرد سبز غیر تعادل; Density-functional theory; Non-equilibrium Green's function; Z-SbNRs; Electronic and transport properties;
OPE molecular junction as a hydrogen gas sensor
Keywords: عملکرد سبز غیر تعادل; Gas sensor; Molecular junction; Negative differential resistance; Density-functional theory; Non-equilibrium Green's function;
Spin-dependent electronic transport properties of transition metal atoms doped α-armchair graphyne nanoribbons
Keywords: عملکرد سبز غیر تعادل; α-armchair graphyne nanoribbons; Non-equilibrium Green's function; Density functional theory; Spin splitting; Spin filtering; Spin current switch;
Electronic and transport properties of BCN alloy nanoribbons
Keywords: عملکرد سبز غیر تعادل; BCN nanoribbons; Surface Green's function; Non-equilibrium Green's function; Transfer matrix; I-V characteristics; Transmission coefficient;
Electron transport in graphene/h-BN lateral hybrids: Rhombus and bowtie domains
Keywords: عملکرد سبز غیر تعادل; Graphene/hBN hybrid; Nanoflake; Electronic transport; Non-equilibrium Green's function;
Magnetization distribution and spin transport of graphene/h-BN/graphene nanoribbon-based magnetic tunnel junction
Keywords: عملکرد سبز غیر تعادل; Graphene nanoribbon; Magnetic tunnel junction; Density functional theory; Non-equilibrium Green's function;
Electron transport through a linear tri-quantum-dot molecule Aharonov-Bohm interference
Keywords: عملکرد سبز غیر تعادل; Non-equilibrium Green's function; Fano effect; Quantum dot; Electron transport;
Possibility of gas sensor based on C20 molecular devices
Keywords: عملکرد سبز غیر تعادل; Molecular sensor; First-principle; Gas adsorbate; Non-equilibrium Green's function; C20 fullerene;
Rectifications in organic single-molecule diodes alkanethiolate-terminated heterocyclics
Keywords: عملکرد سبز غیر تعادل; Rectifier; Molecular device; Nanoscale electronics; Charge transport; First-principles calculation; Non-equilibrium Green's function
Strong n-type molecule as low bias negative differential resistance device predicted by first-principles study
Keywords: عملکرد سبز غیر تعادل; Molecular electronics; Negative differential resistance; First-principles; Non-equilibrium Green's function; Density functional theory;
Negative differential resistance in BN co-doped coaxial carbon nanotube field effect transistor
Keywords: عملکرد سبز غیر تعادل; Coaxial CNTFET; Negative differential resistance; Non-equilibrium Green's function; BN co-doping; Band to band tunneling;
Gas sensor based on MoS2 monolayer
Keywords: عملکرد سبز غیر تعادل; Molybdenum disulfide monolayer; Electronic transport properties; Gas adsorbate; Sensing mechanism; Non-equilibrium Green's function; Sensitivity;
Effect of uniaxial strain on electrical properties of CNT-based junctionless field-effect transistor: Numerical study
Keywords: عملکرد سبز غیر تعادل; Carbon nanotube; Field effect transistors; Junctionless transistors; Non-equilibrium Green's function
The electronic transport properties of graphene-like beryllium sulfide nanoribbons
Keywords: عملکرد سبز غیر تعادل; Nano electronics; Charge transport; First-principles calculation; Non-equilibrium Green's function; Transmission eigenstates; Transmission pathways
Bipolar spin-filtering effect in B- or N-doped zigzag graphene nanoribbons with asymmetric edge hydrogenation
Keywords: عملکرد سبز غیر تعادل; Density functional theory; Non-equilibrium Green's function; Graphene; Spin-filtering
Stability, electronic structures and transport properties of armchair (10, 10) BN/C nanotubes
Keywords: عملکرد سبز غیر تعادل; Boron nitride carbon hybrid nanotubes; Density functional theory; Non-equilibrium Green's function; Electronic properties; Transport properties
Anchor position and donor/acceptor effects on transport properties in fused benzene-substituted oligothiophene molecular device
Keywords: عملکرد سبز غیر تعادل; Transport property; Oligothiophene; Molecular device; Non-equilibrium Green's function; Density-functional theory
First-principle study of the electronic transport properties of a new dumbbell-like carbon nanocomposite
Keywords: عملکرد سبز غیر تعادل; Fullerene; Non-equilibrium Green's function; Electronic transport; Negative differential resistance;
Spin-polarized current generated by magneto-electrical gating
Keywords: عملکرد سبز غیر تعادل; Spin polarized current; Non-equilibrium Green's function; Single electron tunneling
Effect of the encapsulation of Li atom on the electronic transport properties of C20F20 cage
Keywords: عملکرد سبز غیر تعادل; Density functional theory; Non-equilibrium Green's function; Electronic transport property; Negative differential resistance;
Negative differential resistance in C58X2 and C68X2 (X=N,BX=N,B) molecular junctions
Keywords: عملکرد سبز غیر تعادل; Negative differential resistance; Doped fullerenes; Electronic transport; Non-equilibrium Green's function
Effect of intermolecular distance and contact hollow-type on the transport properties of parallel atomic wires
Keywords: عملکرد سبز غیر تعادل; 85.65.+h; 73.63.-b; 31.15.ArMolecular electronics; Density functional theory; Non-equilibrium Green's function; Quantum interference
Negative differential resistance in a carbon nanotube-based molecular junction
Keywords: عملکرد سبز غیر تعادل; Negative differential resistance; Carbon nanotube; Electronic transport; Non-equilibrium Green's function
First-principles study of the electronic transport properties of the carbon nanobuds
Keywords: عملکرد سبز غیر تعادل; Carbon nanobud; Single-walled carbon nanotube; Density functional theory; Non-equilibrium Green's function; Electronic transport
Electronic transport properties of a molecular switch with carbon nanotube electrodes: A first-principles study
Keywords: عملکرد سبز غیر تعادل; 31.15.A−; 61.46.Fg; 73.23.−b; 85.65.+hMolecular switch; Single-walled carbon nanotube; Electronic transport; Non-equilibrium Green's function
Current rectification in single molecule C59N: Effect of molecular polarity induced dipole moment
Keywords: عملکرد سبز غیر تعادل; Electronic transport; Rectification; Dipole moment; Non-equilibrium Green's function
Effects of hydrogen atoms on the electronic structure and transport properties of silicon monatomic chains
Keywords: عملکرد سبز غیر تعادل; 72.10.âd; 73.63.âb; 85.35.Ds; Silicon monatomic chain; Conductance; Density functional theory; Non-equilibrium Green's function;
First-principles study of the switching characteristics of the phenoxynaphthacenequinone-based optical molecular switch with carbon nanotube electrodes
Keywords: عملکرد سبز غیر تعادل; 85.65.+h; 31.15.Ar; 61.82.MsMolecular electronics; Density functional theory; Non-equilibrium Green's function; Phenoxynaphthacenequinone; Single-walled carbon nanotube
Hyperfine switching triggered by resonant tunneling for the detection of a single nuclear spin qubit
Keywords: عملکرد سبز غیر تعادل; 76.60.-k; 03.67.-a; 72.10.-d; 73.63.-b; Electron transport; Non-equilibrium Green's function; Hyperfine interaction; Single nuclear spin; NMR qubit;
Ab initio investigation of the I–VI–V characteristics of the phenoxynaphthacenequinone-based optical molecular switch
Keywords: عملکرد سبز غیر تعادل; 85.65.+h; 31.15.Ar; 73.49.GkMolecular electronics; Density functional theory; Optical molecular switch; Non-equilibrium Green's function; Phenoxynaphthacenequinone
Design of nanoswitch based on C20-bowl molecules: A first principles study
Keywords: عملکرد سبز غیر تعادل; 85.65.+h; 31.15.Ar; 73.40.GkMolecular electronics; DFT; Electron transport; Non-equilibrium Green's function; C20; Nano-switches
Ab initio investigation of the I–V characteristics of the butadiene nano-molecular wires: A light-driven molecular switch
Keywords: عملکرد سبز غیر تعادل; 85.65.+h; 31.15.Ar; 73.40.GkMolecular electronics; DFT; Electron transport; Non-equilibrium Green's function; Butadiene; Light-driven molecular switch
Simulation of STM technique for electron transport through boron-nitride nanotubes
Keywords: عملکرد سبز غیر تعادل; 85.65.+h; 31.15.Ar; 73.40.GkMolecular electronics; DFT; Non-equilibrium Green's function; Electron transport; BNNT; Nano-switchs
Electron transport phenomenon simulation through the carborane nano-molecular wire
Keywords: عملکرد سبز غیر تعادل; 85.65.+h; 31.15.Ar; 73.40.GkMolecular electronics; DFT; Electron transport; Non-Equilibrium Green's function; Carboranes