Semiconductor Performance of Phthalocyaninato Lead Complex and Its Nonperipheral Substituted Derivatives for Organic Field Effect Transistors: Density Functional Theory Calculations

2010 ◽  
Vol 114 (7) ◽  
pp. 3248-3255 ◽  
Author(s):  
Aimin Zhong ◽  
Yongzhong Bian ◽  
Yuexing Zhang
Keyword(s):  
Density Functional Theory ◽  
Field Effect ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Density Functional Theory Calculations ◽  
Organic Field Effect Transistors ◽  
Functional Theory ◽  
Lead Complex

Organic Field-Effect Transistors Based on 3’-Flouro-2,2',6,6'-Tetraphenyl-4,4'-Dipyranylidene

2019 ◽  
Vol 288 ◽  
pp. 37-43
Author(s):  
Altan Bolag ◽  
Yoshiro Yamashita
Keyword(s):  
Field Effect ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Organic Field Effect Transistors ◽  
X Ray Diffraction ◽  
Si Substrate ◽  
Visible Spectroscopy ◽  
Functional Theory ◽  
X Ray ◽  
Contact Configuration

In this work, 3’-flouro-2,2',6,6'-tetraphenyl-4,4'-dipyranylidene (3FDP) was originally synthesized and investigated with density functional theory (DFT) calculations, ultraviolet–visible spectroscopy (UV–Vis) and cyclic voltammetry (CV) in comparison with 2,2',6,6'-tetraphenyl-4,4'-dipyranylidene (DP) and 4’-flouro-2,2',6,6'-tetraphenyl-4,4'-dipyranylidene (4FDP). 3FDP-based organic field-effect transistors (OFETs) were fabricated with bottom contact configuration on bare SiO2/Si substrate, 1,1,1,3,3,3-hexamethyldisilazane (HMDS) and octadecyltrichlorosilane (OTS) treated substrate, respectively. The HMDS-treated device showed highest mobility of 4 × 10−4 cm2 V−1 s−1, on/off ratio of 4 × 103 and threshold voltage of −10 V. Finally, vacuum deposited 3FDP films morphology was investigated by X-ray diffraction (XRD) analyses and the results showed higher crystallinity of HMDS-treated 3FDP film compared to the OTS-treated film, leading to a better FET performance.

Ab initio performance predictions of single-layer In–V tunnel field-effect transistors

2017 ◽  
Vol 19 (30) ◽  
pp. 20121-20126 ◽  
Author(s):  
Juan Lu ◽  
Zhi-Qiang Fan ◽  
Jian Gong ◽  
Xiang-Wei Jiang
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Field Effect ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Single Layer ◽  
Functional Theory ◽  
Performance Predictions ◽  
P Type

The device performances of both n-type and p-type tunnel field-effect transistors (TFETs) made of single-layer InX (X = N, P, As, Sb) are theoretically evaluated through density functional theory (DFT) and ab initio simulations in this paper.

Enhancement of tunneling current in phosphorene tunnel field effect transistors by surface defects

2018 ◽  
Vol 20 (8) ◽  
pp. 5699-5707 ◽  
Author(s):  
Juan Lu ◽  
Zhi-Qiang Fan ◽  
Jian Gong ◽  
Jie-Zhi Chen ◽  
Huhe ManduLa ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Field Effect ◽  
Density Functional ◽  
Surface Defects ◽  
Field Effect Transistors ◽  
Tunneling Current ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Nitrogen Phosphorus

The effects of the staggered double vacancies, hydrogen (H), 3d transition metals, for example cobalt, and semiconductor covalent atoms, for example, germanium, nitrogen, phosphorus (P) and silicon adsorption on the transport properties of monolayer phosphorene were studied using density functional theory and non-equilibrium Green's function formalism.

scholarly journals Raman investigation of electric field induced molecular modifications in organic field effect transistors

ELEMENTOS ◽  
2013 ◽  
Vol 2 (2) ◽  
Author(s):  
Beynor Antonio Paez Sierra ◽  
Fredy Giovanni Mesa Rodríguez
Keyword(s):  
Electric Field ◽  
Electric Fields ◽  
Field Effect ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Dipole Interaction ◽  
Original Structure ◽  
Organic Layer ◽  
Organic Field Effect Transistors ◽  
Functional Theory

The influence of external electric fields on the vibrational properties of Pentacene-based field effect transistors were investigated by Ramanspectroscopy.ThemonitoredRamanbandswereintherangefrom 1100cm−1 to1200cm−1,whereabroadbandispresentandenhanceddue to the external electric field. The process is modeled by density functional theory (DFT) at the B3LYP/3–21G level. Additionally, the relaxation of the Raman bands after the removal of the external field was determined from an exponential Debye like decay fitting to be approximately 94 min, this finding indicates that a long relaxation time ca. 8 h is required in order to recover the original structure. Experimentally and theoretically was demonstrated that the applied electric fields induce artificial traps in the organic layer mediated by charge carrier–dipole interaction.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

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