A Theoretical Study on the Realistic Low Concentration Doping in Silicon Semiconductors by Accelerated Quantum Chemical Molecular Dynamics Method

Yokosuka, Toshiyuki; Sasata, Katsumi; Kurokawa, Hitoshi; Takami, Seiichi; Kubo, Momoji; Imamura, Akira; Kitahara, Yoshinori; Kanoh, Masaaki; Miyamoto, Akira

doi:10.1143/jjap.42.1877

Cited by 14 publications

(21 citation statements)

References 4 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In our TB theory, the Hamiltonian H for an electronic system is constructed by using the parameters, which are determined by using first-principles calculations. [13][14][15][16][17][18][19][20] The parameter sets used in this study were the same in the manuscript: the electronic structure of BAM:Eu 2+ obtained by the TB-QC, with the parameter sets also in good agreement with that obtained by first-principles calculation. 12 The diagonal elements H rr were obtained by the function of the valence-state ionization potentials.…”

Section: Tight-binding Quantum Chemistrymentioning

confidence: 99%

See 1 more Smart Citation

Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu²⁺‐doped phosphors

Onuma¹,

Yamashita²,

Serizawa³

et al. 2010

J Soc Info Display

Self Cite

View full text Add to dashboard Cite

Abstract— The relationship between crystal structures and emission properties has been computationally investigated for Eu2+‐doped phosphors. The electronic structure of the Eu2+‐doped BaMgAl10O17 phosphor was analyzed by using the quantum chemistry method. The different effects of O and Ba atoms on the Eu 5d states were determined. The presence of O and Ba atoms increases and decreases the energy level of the Eu 5d orbital by forming anti‐bonding and bonding interactions, respectively. According to the electronic‐structure analysis, the structure index that represents the local geometrical information of the Eu atom was defined. The relationship between the crystal structures and the emission wavelengths of the 1 6 Eu2+‐doped oxide phosphors were studied by using the quantitative structure‐property relationship (QSPR). The QSPR model suggested that the both O and alkaline‐earth atoms around the Eu atom are of importance in the determination of the emission wavelength. The interaction between the Eu and the nearest O atoms make the Eu2+ emission wavelength short. On the other hand, the interaction from the alkaline‐earth atoms around the Eu atom lengthens the Eu2+emission wavelength. This evaluation method is useful in selecting the host material that indicates a desirable emission wavelength of the Eu2+‐doped phosphors.

show abstract

Section: Tight-binding Quantum Chemistrymentioning

confidence: 99%

“…Calculations were performed using our original program, Colors, [13][14][15][16][17][18][19][20] which is based on TB theory. The total energy E in our TB theory is defined as follows:…”

Section: Tight-binding Quantum Chemistrymentioning

confidence: 99%

Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu²⁺‐doped phosphors

Onuma¹,

Yamashita²,

Serizawa³

et al. 2010

J Soc Info Display

Self Cite

View full text Add to dashboard Cite

show abstract

“…We employed our tight-binding quantum chemical calculation program ''Colors'' [10][11][12] for the present purpose. In this program, the total energy is expressed by eqs.…”

Section: Tight-binding Quantum Chemical Calculationsmentioning

confidence: 99%

“…The details of the above program are described elsewhere. [10][11][12] In the present study, we applied our new tight-binding quantum chemical calculation program to the investigation of the electronic structures of In 2 O 3 and ITO.…”

Section: Introductionmentioning

confidence: 99%

Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide

Wang

Govindasamy

et al. 2005

Jpn. J. Appl. Phys.

Self Cite

View full text Add to dashboard Cite

We report a theoretical study on the electronic structures of indium oxide (In 2 O 3 ) and indium tin oxide (ITO) carried out using our original tight-binding quantum chemical calculation program ''Colors'', which is over 5,000 times faster than the conventional first-principles quantum chemical calculation method. The calculated band gap of In 2 O 3 is in good agreement with the experimental results, although the value obtained by conventional first-principles calculation is less than half the experimental one. The electronic structures of In 2 O 3 calculated by our tight-binding method are consistent with those obtained by first-principles calculations. Furthermore, the doping of tin atoms into In 2 O 3 increased the band gap, which is also in good agreement with the experimental tendency. Hence, we confirmed that our tight-binding quantum chemical calculation method was very effective for investigation and predicting the electronic structures of In 2 O 3 and ITO crystals with high accuracy and reliability in spite of its high calculation speed.

show abstract

“…From an engineering point of view, it is indispensable to develop a more effective method which will enable the use of a large-scale model. In this regard, we have developed an original tight-binding quantum chemical molecular dynamics program, Colors, [7][8][9][10][11] which is over 5000 times faster than the conventional first-principles quantum chemical molecular dynamics simulator. This code enables us to realize large-scale calculations for elucidating the chemical-reaction dynamics in more-complicated systems.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and electrical conductivity of MgO protecting layer in plasma‐display panels: A tight‐binding quantum chemical study

et al. 2007

Self Cite

View full text Add to dashboard Cite

Abstract— The tight‐binding quantum chemical molecular dynamics code, Colors, has been successfully applied to the electronic‐structure calculations of the MgO‐protecting‐layer model in plasma‐display panels (PDPs). The code succeeded in reproducing the band‐gap energy of the MgO crystal structure. The energy gap between the bottom of the conduction band (CB) and the top of valence band (VB) was 7.45 eV, which is in quantitative agreement with the experimental and previous theoretical results. The electronic structure of the undoped MgO model and Si‐doped MgO model was also calculated. The impurity level was 2.15 eV lower than that for the bottom of the CB. This result was in qualitative agreement with recent cathodoluminescence measurements. In addition, we have already succeeded in developing a novel electrical conductivity simulator using the spatial distribution of the probability density of wave functions obtained from the tight‐binding quantum chemical molecular dynamics code, Colors. The electrical conductivity of the MgO‐protecting‐layer model was estimated with and without an oxygen defect and a significant change in the electrical conductivity of the MgO‐protecting‐layer materials was observed with the introduction of oxygen defects.

show abstract

A Theoretical Study on the Realistic Low Concentration Doping in Silicon Semiconductors by Accelerated Quantum Chemical Molecular Dynamics Method

Cited by 14 publications

References 4 publications

Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu²⁺‐doped phosphors

Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu²⁺‐doped phosphors

Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide

Electronic structure and electrical conductivity of MgO protecting layer in plasma‐display panels: A tight‐binding quantum chemical study

Contact Info

Product

Resources

About

A Theoretical Study on the Realistic Low Concentration Doping in Silicon Semiconductors by Accelerated Quantum Chemical Molecular Dynamics Method

Cited by 14 publications

References 4 publications

Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu2+‐doped phosphors

Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu2+‐doped phosphors

Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide

Electronic structure and electrical conductivity of MgO protecting layer in plasma‐display panels: A tight‐binding quantum chemical study

Contact Info

Product

Resources

About

Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu²⁺‐doped phosphors

Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu²⁺‐doped phosphors