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RESEARCH PAPER · Materials Chemistry and Physics · 2018

First-principles DFT calculations of the electronic structure and optical properties of TlInGe2Se6, a prospective NLO material

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

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42 direct citing works

First-principles DFT calculations of the electronic structure and optical properties of TlInGe2Se6, a prospective NLO materialOriginalElectronic, Optical and Elastic Properties of Cu2CdGeSe4: A First-Principles Study25Electronic band structure and basic optical constants of TlGaSn2Se6, a promising NLO semiconductor: First-principles calculations under DFT framework12Electronic and optical properties of quaternary sulfide Tl2HgSnS4, a promising optoelectronic semiconductor: A combined experimental and theoretical study15Electronic and optical properties of wide band gap Tl3TaS4: A promising surface acoustic wave material15DFT study and XPS measurements elucidating the electronic and optical properties of KPb2Cl516TlSbP2Se6 - 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 Generation29DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties63First principles calculation of the structural, electronic, optical and elastic properties of the cubic AlxGa1-xSb ternary alloy28Tuning the optoelectronic properties of superalkali doped phosphorene11Vast 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 Structure6Alkali metal (Na and Li) doped C18 nanocluster with boosted electronic and nonlinear optical properties7Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior2The influence of double lanthanide metal atoms on the stability of germanium-based clusters3Electronic band structure and optical properties of Li2In2GeSe6 crystal6First-principles investigation of Rb2NaXCl6 (X = In, Tl) compounds for energy harvesting applications10Електронна структура і оптичні властивості новітніх матеріалів для фотовольтаїки, нелінійної оптики та детекторів жорсткого випромінювання0Exploring the role of H-migration in the aromaticity, spectroscopic, photovoltaic and optical properties of planar heterocyclic compounds: a DFT study26Isothermal Sections Tl2se–Cdse–Si(Ge)Se2, Quasi-Binary Systems Tl2si(Ge)Se3–Cdse, Tl2cdgese4–Gese2 and the Crystal Structure, Electronic and Optical Properties of Novel Quaternary Selenides Tl2cdsi(Ge)3se81Extrusion of carbon with SON in heterocycles for enhanced static and dynamic hyperpolarizabilities and light harvesting efficiencies22Comprehensive analysis of novel In2GeX6 (X = Cl, Br) double perovskites: Structural, electronic, optical, mechanical, phonon, population analyses and solar cell performance via DFT and SCAPS-1D12Isothermal sections Tl2Se–CdSe–DIVSe2 (DIV – Si, Ge), quasi-binary systems Tl2DIVSe3–CdSe, Tl2CdGeSe4–GeSe2 and the crystal structure, electronic and optical properties of novel quaternary selenides Tl2CdDIV3Se80Linear vs bent carbazole isomers: Molecular-shape-dependent assessment of their linear and nonlinear optical properties across gaseous and solvated phases0

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24 direct citing papers saved.

  1. 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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  2. Electronic band structure and basic optical constants of TlGaSn2Se6, a promising NLO semiconductor: First-principles calculations under DFT framework

    Optik · 2018-12-24

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

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  3. Electronic and optical properties of quaternary sulfide Tl2HgSnS4, a promising optoelectronic semiconductor: A combined experimental and theoretical study

    Optical Materials · 2019-04-28

    Anatoliy A. Lavrentyev, B.V. Gabrelian, Tuan V. Vu, L.N. Ananchenko, G.L. Myronchuk, O. V. Parasyuk, V.A. Tkach, K.I. Kopylova, Oleg Yu Khyzhun

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  4. 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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  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. 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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  7. 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

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  8. DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

    RSC Advances · 2021-01-01

    Asmat Ullah Khan, Rasheed Ahmad Khera, Naveed Anjum, Rao Aqil Shehzad, Saleem Iqbal, Khurshid Ayub, Javed Iqbal M

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  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. Tuning the optoelectronic properties of superalkali doped phosphorene

    Journal of Molecular Graphics and Modelling · 2021-06-26

    Ayesha Hanif, Rida Kiran, Rasheed Ahmad Khera, Ayesha Ayoub, Khurshid Ayub, Javed Iqbal M

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  11. 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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  12. 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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  13. Alkali metal (Na and Li) doped C18 nanocluster with boosted electronic and nonlinear optical properties

    Optik · 2022-11-04

    Shehla Gul, Ijaz Ahmed Bhatti, Khurshid Ayub, Ahmed M. Shawky, Muhammad Ans, Javed Iqbal M

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  14. Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior

    Journal of Molecular Modeling · 2022-11-07

    Shanza Hameed, Shehla Gul, Muhammad Ans, Ijaz Ahmed Bhatti, Khurshid Ayub, Javed Iqbal M, Rasheed Ahmad Khera

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  15. The influence of double lanthanide metal atoms on the stability of germanium-based clusters

    Chemical Physics · 2023-01-04

    Long-Ying Jiang, Huai‐Qian Wang, Huifang Li, Biao Xie, Jiaming Zhang, Jia-Yang Ji

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  16. Electronic band structure and optical properties of Li2In2GeSe6 crystal

    Materials Today Communications · 2023-03-13

    Tuan V. Vu, Oleg Yu Khyzhun, Anatoliy A. Lavrentyev, B.V. Gabrelian, Калмыкова Ксения Федоровна, L. I. Isaenko, Alina A. Goloshumova, Pavel G. Krinitsyn, G.L. Myronchuk, Michał Piasecki

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  17. First-principles investigation of Rb2NaXCl6 (X = In, Tl) compounds for energy harvesting applications

    Journal of Physics and Chemistry of Solids · 2024-10-08

    Ayesha Masoud, Sidra Sarfraz, Muhammad Shahzad Yaseen, Shatha A. Aldaghfag, Mudassir Ishfaq, Abdulaziz A. Alshihri, Umer Younis

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  18. Електронна структура і оптичні властивості новітніх матеріалів для фотовольтаїки, нелінійної оптики та детекторів жорсткого випромінювання

    Visnik Nacional noi academii nauk Ukrai ni · 2024-11-28

    Oleg Yu Khyzhun

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  19. Exploring the role of H-migration in the aromaticity, spectroscopic, photovoltaic and optical properties of planar heterocyclic compounds: a DFT study

    Physical Chemistry Chemical Physics · 2025-01-01

    Muhammad Lukman Ibrahim, Farah Tayyaba Khan, Hong‐Liang Xu, Muhammad Arif Ali

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  20. Isothermal Sections Tl2se–Cdse–Si(Ge)Se2, Quasi-Binary Systems Tl2si(Ge)Se3–Cdse, Tl2cdgese4–Gese2 and the Crystal Structure, Electronic and Optical Properties of Novel Quaternary Selenides Tl2cdsi(Ge)3se8

    SSRN Electronic Journal · 2025-01-01

    Lyudmyla Piskacz, Andrii Selezen, Lyubomyr Gulay, Yuri Kogut, Dmytro Ivanyuk, G.L. Myronchuk, Stepan V. Syrotyuk, Yu. V. Klysko, Svitlana Bolshanina, Oleksiy Synelnychenko, Oleg Yu Khyzhun

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  21. Extrusion of carbon with SON in heterocycles for enhanced static and dynamic hyperpolarizabilities and light harvesting efficiencies

    Chemical Physics · 2025-04-26

    Farah Tayyaba Khan, Muhammad Ibrahim, Afifa Yousuf, Muhammad Arif Ali

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  22. Comprehensive analysis of novel In2GeX6 (X = Cl, Br) double perovskites: Structural, electronic, optical, mechanical, phonon, population analyses and solar cell performance via DFT and SCAPS-1D

    Physica B Condensed Matter · 2025-09-24

    Imtiaz Ahamed Apon, Md. Alamgir Hossain, Rifat Rafiu, Md. Sakib Hasan Saikot, Md. Azizur Rahman, Jothi Ramalingam Rajabathar, Imed Boukhris, Hind Mohammed Albalawi, Karim Kriaa, Noureddine Ali Elboughdiri

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  23. Isothermal sections Tl2Se–CdSe–DIVSe2 (DIV – Si, Ge), quasi-binary systems Tl2DIVSe3–CdSe, Tl2CdGeSe4–GeSe2 and the crystal structure, electronic and optical properties of novel quaternary selenides Tl2CdDIV3Se8

    Journal of Alloys and Compounds · 2026-07-22

    Л.В. Піскач, Andrii Selezen, Lubomir D. Gulay, Yuri Kogut, Dmytro Ivanyuk, Galyna Myronchuk, Stepan V. Syrotyuk, Yu. V. Klysko, Svitlana Bolshanina, Oleksiy Synelnychenko, Oleg Khyzhun

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  24. Linear vs bent carbazole isomers: Molecular-shape-dependent assessment of their linear and nonlinear optical properties across gaseous and solvated phases

    Chemical Physics · 2026-09-16

    Adan Ahmad, Shabbir Muhammad, Jannat Bibi, Shamsa Bibi, Shafiq Ur Rehman, Abdullah Godran Al-Sehemi, Aijaz Rasool Chaudhry

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