A DFT study of BeX (X = S, Se, Te) semiconductor: Modified Becke Johnson (mBJ) potential

被引：0
|
作者：
D. P. Rai
M. P. Ghimire
R. K. Thapa
机构：
[1] Beijing Computational Science Research Center,MANA
[2] National Institute for Material Sciences,Dept. of Physics
[3] Mizoram University,undefined
来源：
Semiconductors | 2014年 / 48卷
关键词：
Dielectric Function; BeTe; BeSe; Generalize Gradient Approx; Optical Conductivity;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The electronic, optical and elastic properties of BeX were performed within full potential liberalized augmented plane wave method based on density functional theory (DFT). Generalized gradient approximation (GGA) and modified Becke Johnson (TB-mBJ) potential were used for exchange correlation. The mBJ gives improved band gap as compare to GGA and in close agreement with the experimental results. The present band gaps of BeS, BeSe and BeTe calculated within mBJ are 4.40, 4.0 and 2.40 eV respectively.
引用
收藏
页码：1411 / 1422
页数：11
相关论文
共 50 条
  • [41] DFT investigation of structural, electronic and optical properties of pure and Er-doped ZnO: Modified Becke-Johnson exchange potential
    Alkahtani, E. A.
    Merad, A. E.
    Boufatah, M. R.
    Benosman, A.
    OPTIK, 2017, 128 : 274 - 280
  • [42] Thermal properties of BeX (X = S, Se and Te) compounds from ab initio quasi-harmonic method
    Laref, S.
    Laref, A.
    COMPUTATIONAL MATERIALS SCIENCE, 2012, 51 (01) : 135 - 140
  • [43] Theoretical study of optoelectronic properties of hexagonal wurtzite CdxZn1-xO ternary alloys using modified Becke-Johnson (mBJ)-GGA functional
    Chanda, Sayantika
    Chattopadhyaya, Surya
    MATERIALS TODAY-PROCEEDINGS, 2021, 46 : 6392 - 6398
  • [44] Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study
    Immanuel, Selvaraj
    Nishalini, Selvaraj
    Manivarman, S.
    Paularokiadoss, Francisxavier
    Bhakiaraj, D.
    Jeyakumar, Thayalaraj Christopher
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2024, 1233
  • [45] Structural, phonon, optical, electronic, and thermodynamic properties of NpX (X = S, Se, Te) chalcogenides: A DFT study
    Bakar, Abu
    Hussain, Sadam
    Mustafa, Ghulam M.
    Ahmad, Rana Ali
    Quader, Abdul
    Imran, Muhammad
    Shaaban, Ibrahim A.
    COMPUTATIONAL CONDENSED MATTER, 2024, 39
  • [46] Modified Becke–Johnson potential inspired electronic and optical properties of memory storage materials PbSb2Te4 and SnSb2Te4
    Sonal Talreja
    B. L. Ahuja
    Journal of Materials Science, 2017, 52 : 346 - 352
  • [47] YBiX3 (X= Se, Te) monolayer as a promising photocatalysts: A DFT study
    Desai, Riddhi
    Naik, Yashasvi
    Mehta, Disha
    Mahida, H. R.
    Thakor, P. B.
    PHYSICA B-CONDENSED MATTER, 2025, 700
  • [48] First-Principle Investigation of V and Cr Doping on the Dilute Magnetic Semiconducting Properties of Rutile SnO2: a Modified Becke-Johnson (TB-mBJ) Exchange Potential Study
    Mahesh, R.
    Raju, E. M.
    Reddy, P. Venugopal
    JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2017, 30 (12) : 3415 - 3422
  • [49] First-Principle Investigation of V and Cr Doping on the Dilute Magnetic Semiconducting Properties of Rutile SnO2: a Modified Becke-Johnson (TB-mBJ) Exchange Potential Study
    R. Mahesh
    E. M. Raju
    P. Venugopal Reddy
    Journal of Superconductivity and Novel Magnetism, 2017, 30 : 3415 - 3422
  • [50] Comment on "DFT investigation of structural, electronic and optical properties of pure and Er-doped ZnO: Modified Becke-Johnson exchange potential"
    Jalilian, Jaafar
    Fakhri, Sheida
    Zolfaghari, Anis
    OPTIK, 2018, 156 : 99 - 103
12345