The structural, electronic, magnetic, and optical properties of the Cr-, Mo-, and W-doped ZnTe alloys
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The structural, electronic, magnetic, and optical properties of the Cr‑, Mo‑, and W‑doped ZnTe alloys Zhong‑Ying Feng1,3 · Li‑Chen Chai1 · Zun‑Guang Guo1 · Quan‑Nian Ren1 · Yin‑Lan Jing1 · Yan Yang2,3 Received: 24 August 2020 / Accepted: 12 October 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract The first-principle method is adopted to study doping of different atoms X (X = Cr, Mo, or W) in ZnTe compound. The spindown bandgaps of the X-doped Zn0.96875X0.03125Te alloys are 1.368, 1.415, and 1.399 eV for X = Cr, Mo, and W, respectively. All the doped Zn0.96875X0.03125Te (X = Cr, Mo, or W) alloys presents half-metallic (HM) feature, which is different from the ZnTe semiconductor, thus the doped HM alloys are the potential materials for spintronic applications. The Cr-3d(t2g) and Te-5p spin-up states of the Z n0.96875Cr0.03125Te alloy intersect the Fermi level, but only the Mo-4d(t2g) and W-5d(t2g) spin-up states of the Z n0.96875Mo0.03125Te and Zn0.96875W0.03125Te alloys, respectively, intersect the Fermi level. For the Zn0.96875Cr0.03125Te alloy, the double-degenerate dyz and dxz spin-up states of Cr atom are occupied, but the undegenerated dxy states of Cr atom are unoccupied. But for Zn0.96875X0.03125Te (X = Mo or W) alloys, the threefold degenerate dxy , dyz , and dxz states of X atoms are half-occupied. All the X-doped Zn0.96875X0.03125Te (X = Cr, Mo, or W) alloys are magnetic with the total magnetic moments of 4.000 𝜇B mainly contributed by the X atom and neighboring Te atoms. The doped Z n0.96875X0.03125Te (X = Cr, Mo, or W) alloys have promising applications in infrared devices. Keywords Zn0.96875X0.03125te · Structural property · Electronic property · Magnetic property · Optical property
1 Introduction The II–VI group semiconductors, such as ZnZ (Z = O, S, Se, or Te), have been investigated by plenty of scientist in this century due to the significant applications due to the special electronic, magnetic, and optical characters [1–4]. ZnTe compound is a typical example of the II–VI group semiconductors, and the direct bandgap of it is 2.26 eV, meanwhile it can be used in plenty of devices, for example green lightemitting diodes and switching devices [2]. Hence, the ZnTe compound have been studied widely [5–7]. Doping is a basic and important technology to improve or change the property * Zhong‑Ying Feng [email protected] 1
Department of Science, Taiyuan Institute of Technology, Taiyuan 030008, Shanxi, People’s Republic of China
2
Department of Physics, College of Science, North University of China, Taiyuan 030051, Shanxi, People’s Republic of China
3
College of Physics and Information Technology, Shaanxi Normal University, Xian 710119, Shaanxi, People’s Republic of China
of a material to obtain a wider and better application [8–13]. Many scientists tried various doping methods and materials to alter the features of ZnTe [14–29]. Ouyang et al. found the absorption spectral peaks of the ZnTe compound are sharp and distinct, but the Co-doped ZnTe alloy pre
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