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RESEARCH PAPER · The Journal of Physical Chemistry C · 2020

An Ab Initio Perspective on the Key Defects of CsCu5Se3, a Possible Material for Optoelectronic Applications

Adrien Stoliaroff, Stéphane Jobic, Camille Latouche

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An Ab Initio Perspective on the Key Defects of CsCu5Se3, a Possible Material for Optoelectronic ApplicationsOriginalAb initio modeling of charged point defect and their impact on opto-electronic properties of crystalline semiconductor materials0Modeling the ternary chalcogenide Na 2 MoSe 4 from first-principles1Exploring the Intrinsic Point Defects in Cesium Copper Halides36Impact of point defects on the electrical properties of selenium: A density functional theory investigation with discussion of the entropic term14First-principles calculations to identify key native point defects in Sr 4 Al 14 O 256Ab Initio Study of the Thermodynamics of Intrinsic Point Defects in Thermoelectric Oxychalcogenide BiCuSeO4Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A2MoSe4 (A =Li, K) for photovoltaics and spintronics applications: a first-principle study10High-pressure effects on the electronic properties and photoluminescence of Ag-doped CsCu 2 I 31Discovery of Ternary Antimonides A–Al–Sb (A = Rb or Cs) with Desired Structural Motifs Guided by Machine Learning5

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9 direct citing papers saved.

  1. Ab initio modeling of charged point defect and their impact on opto-electronic properties of crystalline semiconductor materials

    Unknown journal · 2020-07-09

    Adrien Stoliaroff

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  2. Modeling the ternary chalcogenide Na 2 MoSe 4 from first-principles

    Journal of Physics Condensed Matter · 2020-08-14

    Etienne Palos, Armando Reyes‐Serrato, Gabriel Alonso-Núñez, J. Guerrero-Sánchez

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  3. Exploring the Intrinsic Point Defects in Cesium Copper Halides

    The Journal of Physical Chemistry C · 2021-01-07

    Zhenyun Lan, Jie Meng, Kaibo Zheng, Ivano E. Castelli

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  4. Impact of point defects on the electrical properties of selenium: A density functional theory investigation with discussion of the entropic term

    Physical review. B./Physical review. B · 2021-03-18

    Adrien Stoliaroff, Camille Latouche, Stéphane Jobic

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  5. First-principles calculations to identify key native point defects in Sr 4 Al 14 O 25

    Physical Chemistry Chemical Physics · 2022-01-01

    William Lafargue‐Dit‐Hauret, Camille Latouche, Mathieu M. B. Allix, Bruno Viana, Stéphane Jobic

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  6. Ab Initio Study of the Thermodynamics of Intrinsic Point Defects in Thermoelectric Oxychalcogenide BiCuSeO

    The Journal of Physical Chemistry C · 2022-03-26

    Donald Goury, Émilie Amzallag, David Bérardan, Jérôme Creuze

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  7. Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A2MoSe4 (A =Li, K) for photovoltaics and spintronics applications: a first-principle study

    Journal of Molecular Modeling · 2023-10-23

    Muhammad Mahmood Ali, R.M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain

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  8. High-pressure effects on the electronic properties and photoluminescence of Ag-doped CsCu 2 I 3

    Physical Chemistry Chemical Physics · 2024-01-01

    Zan Dou, Zhihua Lin, Rong Wang, Mengmeng Han, Jianxu Ding, Haoyu Wang, Xiaoguang Luo, Yingchun Cheng, Nannan Han

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  9. Discovery of Ternary Antimonides A–Al–Sb (A = Rb or Cs) with Desired Structural Motifs Guided by Machine Learning

    Chemistry of Materials · 2024-06-09

    Bryan Owens‐Baird, Volodymyr Gvozdetskyi, Arka Sarkar, Balaranjan Selvaratnam, Arthur Mar, Kirill A. Kovnir

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