Structural, elastic, and opto-electronic conduct of half Heusler Li(Ca, Mg, Zn )N alloys: Ab initio computation

被引:0
作者
Miri, Mohammed [1 ,2 ]
Ziat, Younes [1 ,2 ]
Belkhanchi, Hamza [1 ,2 ]
El Kadi, Youssef Ait [1 ]
机构
[1] Sultan Moulay Slimane Univ, Super Sch Technol, Engn & Appl Phys Team EAPT, Beni Mellal, Morocco
[2] Moroccan Assoc Sci & Tech Sustainable Dev MASTSD, Beni Mellal, Morocco
关键词
Elastic properties; Optoelectronic properties; Half heusler; DFT; Li(Ca; Mg; EQUATION-OF-STATE; BAND-GAP; ELECTRONIC-STRUCTURE; YOUNGS MODULUS; PRESSURE; 1ST-PRINCIPLES; CONSTANTS; HARDNESS; GROWTH;
D O I
10.1016/j.ssc.2024.115765
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
In this study, we investigated the half-Heusler semiconductor LiYN (Y = Ca, Mg and Zn) under pressure using DFT implemented in Wien2k to find materials more suitable for optoelectronic applications. At a pressure of 10 GPa, we observe a transition in bandgap type for LiCaN and LiMgN, from indirect to direct bandgaps for LiCaN, and from direct to indirect for LiMgN. This transition was determined by analyzing the critical points of the valence and conduction bands, as well as the associated wave vectors, via electronic band structure calculations. For LiZnN, on the other hand, the band gap remains direct at 10 GPa, confirming the stability of this compound's optical character under pressure. The gap energy values increase with increasing pressure in percentages 16.8 %, 17.9 % and 81.4 % for LiCaN, LiMgN and LiZnN, respectively. The elements studied have cubic structures with three main elastic coefficients: C11, C12 and C44. These constants, which are key to understanding material stabilities, vary with increasing pressure. Optical properties such as the imaginary and real parts of the dielectric complex function, absorption coefficient, reflectivity and refractive index are calculated and described in detail.
引用
收藏
页数:12
相关论文
共 53 条
  • [1] Half-metallic properties and the robustness of Co2MnGe Heusler alloy under pressure: Ab-initio calculation
    Akriche, A.
    Abidri, B.
    Hiadsi, S.
    Bouafia, H.
    Sahli, B.
    [J]. INTERMETALLICS, 2016, 68 : 42 - 50
  • [2] Density functional theory: An introduction
    Argaman, N
    Makov, G
    [J]. AMERICAN JOURNAL OF PHYSICS, 2000, 68 (01) : 69 - 79
  • [3] High-pressure synthesis, characterization, and tuning of solid state materials
    Badding, JV
    [J]. ANNUAL REVIEW OF MATERIALS SCIENCE, 1998, 28 : 631 - 658
  • [4] BOND LENGTHS, FORCE-CONSTANTS AND LOCAL IMPURITY DISTORTIONS IN SEMICONDUCTORS
    BARANOWSKI, JM
    [J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1984, 17 (35): : 6287 - 6301
  • [5] Blaha P., 2001, AUGMENTED PLANE WAVE, P60
  • [6] On the stability of crystal lattices. I
    Born, M
    [J]. PROCEEDINGS OF THE CAMBRIDGE PHILOSOPHICAL SOCIETY, 1940, 36 : 160 - 172
  • [7] Structural, elastic, electronic and thermodynamic properties of KTaO3 and NaTaO3: Ab initio investigations
    Bouafia, H.
    Hiadsi, S.
    Abidri, B.
    Akriche, A.
    Ghalouci, L.
    Sahli, B.
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2013, 75 : 1 - 8
  • [8] Chai Y.W., 2020, Impact, P65
  • [9] ELASTIC-CONSTANTS, HARDNESS AND THEIR IMPLICATIONS TO FLOW PROPERTIES OF METALLIC GLASSES
    CHEN, HS
    KRAUSE, JT
    COLEMAN, E
    [J]. JOURNAL OF NON-CRYSTALLINE SOLIDS, 1975, 18 (02) : 157 - 171
  • [10] Tunability of Structure, Polarization, and Band Gap of High Tc Organic-Inorganic Ferroelectrics by Hydrostatic Pressure: First-Principles Study
    Ghosh, P. S.
    Doherty, J.
    Lisenkov, S.
    Ponomareva, I
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (29) : 16296 - 16303