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RESEARCH PAPER · Journal of Electronic Materials · 2018

TlInGe2S6, A Prospective Nonlinear Optical Material: First-Principles DFT Calculations of the Electronic Structure and Optical Properties

Tuan V. Vu, Anatoliy A. Lavrentyev, B.V. Gabrelian, O.V. Parasyuk, Oleg Yu Khyzhun

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TlInGe2S6, A Prospective Nonlinear Optical Material: First-Principles DFT Calculations of the Electronic Structure and Optical PropertiesOriginalElectronic structure and basic optical constants of TlHgBr3: Density functional theory calculations8Electronic, Optical and Elastic Properties of Cu2CdGeSe4: A First-Principles Study25Electronic and optical properties of wide band gap Tl3TaS4: A promising surface acoustic wave material15Electronic and optical properties of gyrotropic α-Hg3S2Cl2: insights from an ab initio study4DFT study and XPS measurements elucidating the electronic and optical properties of KPb2Cl516Electronic properties and effective masses of hexagonal Bi9O7.5S6: First-principles calculations6TlSbP2Se6 - a new layered single crystal: growth, structure and electronic properties14Layered and Cubic Semiconductors AGaM′Q4 (A+ = K+, Rb+, Cs+, Tl+; M′4+ = Ge4+, Sn4+; Q2– = S2–, Se2–) and High Third-Harmonic Generation29First principles calculation of the structural, electronic, optical and elastic properties of the cubic AlxGa1-xSb ternary alloy28Vast Structural and Polymorphic Varieties of Semiconductors AMM′Q4 (A = K, Rb, Cs, Tl; M = Ga, In; M′ = Ge, Sn; Q = S, Se)10AInSn2S6 (A = K, Rb, Cs)─Layered Semiconductors Based on the SnS2 Structure6New photocatalytic materials based on alumina with reduced band gap: A DFT approach to study the band structure and optical properties59Emerging optoelectronic chalcogenides CdCu₂GeX₄ (X = S, se): A first-principles study of electronic, optical, and thermal properties2Supercell design via first principle calculation approach to investigate the band structure and optoelectronic properties of α -Al 2 O 3 doped with indium, boron, and arsenic0

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  1. Electronic structure and basic optical constants of TlHgBr3: Density functional theory calculations

    Optical Materials · 2018-10-13

    Tuan V. Vu, Anatoliy A. Lavrentyev, B.V. Gabrelian, Hien Duy Tong, Hai L. Luong, Oleg V. Parasyuk, Yuri Kogut, Oleg Yu Khyzhun

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  2. Electronic, Optical and Elastic Properties of Cu2CdGeSe4: A First-Principles Study

    Journal of Electronic Materials · 2018-11-08

    Tuan V. Vu, Anatoliy A. Lavrentyev, B.V. Gabrelian, Khang D. Pham, Chuong V. Nguyen, Cong Khanh Tran, Hai L. Luong, Mohamed Batouche, O.V. Parasyuk, Oleg Yu Khyzhun

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  3. Electronic and optical properties of wide band gap Tl3TaS4: A promising surface acoustic wave material

    Optical Materials · 2019-12-10

    Tuan V. Vu, Anatoliy A. Lavrentyev, B.V. Gabrelian, Калмыкова Ксения Федоровна, V.V. Sidorkin, D.M. Hoat, Hien Duy Tong, Duy Phu Tran, Oleg Yu Khyzhun, Dat Duy Vo

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  4. Electronic and optical properties of gyrotropic α-Hg3S2Cl2: insights from an ab initio study

    Indian Journal of Physics · 2020-01-09

    O.V. Bokotey, O. V. Bokotey, Dat Duy Vo, Dat D. Vo, А. Г. Сливка, O.V. Bokotey, А. Г. Сливка

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  5. DFT study and XPS measurements elucidating the electronic and optical properties of KPb2Cl5

    Optical Materials · 2020-03-04

    Tuan V. Vu, Anatoliy A. Lavrentyev, B.V. Gabrelian, Dat Duy Vo, Khang D. Pham, N.M. Denysyuk, L. I. Isaenko, Alexandra Yu. Tarasova, Oleg Yu Khyzhun

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  6. Electronic properties and effective masses of hexagonal Bi9O7.5S6: First-principles calculations

    Materials Science in Semiconductor Processing · 2020-03-26

    Weihong Liu, Wei Dong Zeng, Fusheng Liu, Bin Tang, Qi‐Jun Liu

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  7. TlSbP2Se6 - a new layered single crystal: growth, structure and electronic properties

    Journal of Alloys and Compounds · 2020-07-29

    Tuan V. Vu, Anatoliy A. Lavrentyev, B.V. Gabrelian, V.I. Sabov, M. Yu. Sabov, Artem I. Pogodin, I. E. Barchiy, A.O. Fedorchuk, Agnieszka Balińska, Z. Baķ, Oleg Yu Khyzhun, Michał Piasecki

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  8. Layered and Cubic Semiconductors AGaM′Q4 (A+ = K+, Rb+, Cs+, Tl+; M′4+ = Ge4+, Sn4+; Q2– = S2–, Se2–) and High Third-Harmonic Generation

    Journal of the American Chemical Society · 2020-09-15

    Daniel Friedrich, Hye Ryung Byun, Shiqiang Hao, Shane Patel, Chris M. Wolverton, Joon Ik Jang, Mercouri G. Kanatzidis

    Read original paper ↗ ·

  9. First principles calculation of the structural, electronic, optical and elastic properties of the cubic AlxGa1-xSb ternary alloy

    Optical Materials · 2021-02-01

    Rabah Moussa, A. Abdiche, R. Khenata, F. Soyalp

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  10. Vast Structural and Polymorphic Varieties of Semiconductors AMM′Q4 (A = K, Rb, Cs, Tl; M = Ga, In; M′ = Ge, Sn; Q = S, Se)

    Chemistry of Materials · 2021-08-05

    Daniel Friedrich, Shiqiang Hao, Shane Patel, Chris M. Wolverton, Mercouri G. Kanatzidis

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  11. AInSn2S6 (A = K, Rb, Cs)─Layered Semiconductors Based on the SnS2 Structure

    Inorganic Chemistry · 2022-08-12

    Daniel Friedrich, Michael A. Quintero, Shiqiang Hao, Craig C. Laing, Christopher Wolverton, Mercouri G. Kanatzidis

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  12. New photocatalytic materials based on alumina with reduced band gap: A DFT approach to study the band structure and optical properties

    Heliyon · 2024-02-28

    Taha Yasin Ahmed, Shujahadeen B. Aziz, Elham M. A. Dannoun

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  13. Emerging optoelectronic chalcogenides CdCu₂GeX₄ (X = S, se): A first-principles study of electronic, optical, and thermal properties

    Chemical Physics · 2026-02-27

    Ahmed Azzouz‐Rached, Amir Ullah, Salma Alshehri, Vineet Tirth, Ali Algahtani, Saleha Qissi, Wafa S. Aljuaid, Essam A. Al‐Ammar, Nasir Rahman, Mudasser Husain

    Read original paper ↗ ·

  14. Supercell design via first principle calculation approach to investigate the band structure and optoelectronic properties of α -Al 2 O 3 doped with indium, boron, and arsenic

    Physica Scripta · 2026-04-24

    Taha Yasin Ahmed, Salah Raza Saeed, Omed Gh. Abdullah, Shujahadeen Bakr Aziz

    Read original paper ↗ ·
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