Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study Mustafa Kurban, S ßakir Erkoç ⇑ Department of Physics, Middle East Technical University, 06800 Ankara, Turkey article info Article history: Received 24 February 2016 Received in revised form 25 May 2016 Accepted 30 May 2016 Available online 11 June 2016 Keywords: CdZnTe nanowires Strain Molecular dynamics Bond order potential abstract Structural and mechanical properties of ternary CdZnTe nanowires have been investigated by performing molecular dynamics simulations using an atomistic potential. The simulation procedures are carried out as uniaxial stretching and compression at 1 K and 300 K. The results demonstrate that the mechanical properties of CdZnTe ternary nanowires show significantly a dependence on size and temperature under uniaxial stretching and compression. Ó 2016 Elsevier B.V. All rights reserved. 1. Introduction In the recent years, CdZnTe has been subject of intensive research for variety of applications that are used in solar cells, optoelectronic devices, nano-field-effect transistors, X-ray as well as c-ray detectors for medical, industrial imaging systems and security fields [1–5]. This increasing interest is due to the special detection performance of CZT due to its high average atomic num- ber providing high stopping power, suitable wide bad-gap giving high resistivity and low leakage-current, good electron transport properties, flexibility in configuring contacts and applying a homo- geneous electrical field across the device [6,7]. These properties assure high energy resolution and efficient radiation detection at room temperature. However, extensive literature survey revealed that little attention has been paid to Cadmium–Zinc–Tellurium nanostructures in spite of its chemical and technological impor- tance. In research to date, there have been many studies on Cd–Zn–Te ternary semiconductors. In experimental studies, ternary semiconductor Zn 0.3 Cd 0.7 Te nanoribbons have been syn- thesized via a two-step process to develop the application of the Zn 0.3 Cd 0.7 Te NRs in a generation of nanoelectronic devices [3]. In addition, the X-ray nanodetectors based on the Zn 0.3 Cd 0.7 Te NR have been synthesized by two-step process and the X-ray detectors from individual nanoribbons are fabricated [8], which was found as a very attractive candidate with lower energy consumption, nanoscale and high efficiency for application in X-ray nanodetec- tors at room temperature. Moreover, the nanostructures of CdZnTe single crystals have been studied by various techniques such as electron diffraction, HREM and energy dispersive X-ray analysis [9]. Furthermore, nanotwinned CdZnTe which shows ultrahigh hardness and high ductility was fabricated using quasi-static plas- tic deformation under nanoindentation at room temperature [10]. Recently, air-stable Cd 0.23 Zn 0.77 Te nanostructure thin films were synthesized by inert gas condensation technique to study the effect of the particle size on the controlling the structural, optical and electronic properties [11]. The optical properties of ternary ZnCdTe nanorods between about 20–40 and 30–100 nm, and nanoparticles from about 3.8 nm to 5.4 nm in diameter have been investigated by photoluminescence spectroscopy with different refluxing times [12]. In addition, uniform stoichiometry of Cd 1Àx Zn x Te nanowires (NWs) have been grown using an electrodeposition technique which include a template process which can be used as a gamma ray detector by stacking the NW array templates [13]. Recently, Cd x Zn 1Àx Te (0 6 x 6 1) NWs were synthesized using a vapor–liquid method due to the possibility to increase the detection sensitivity and potential for miniaturization and obtained highly crystalline NWs without any crystal defects [14]. Therefore, preparation of ternay CdZnTe NWs could have great potential due to the possibil- ity to increase the detection sensitivity and the potential for miniaturization. Unlike experiment, molecular dynamics (MD) simulation results give detailed structural information as well as thermodynamic values, providing us to synthesize and develop new functional nanostructured materials and to guide the experimentalists. In the- oretical studies, the electronic and optical properties of stressed CdTe and ZnTe were performed using a first principles method [15] and thermal conductivity of ZnTe investigated by molecular http://dx.doi.org/10.1016/j.commatsci.2016.05.041 0927-0256/Ó 2016 Elsevier B.V. All rights reserved. ⇑ Corresponding author. E-mail address: erkoc@metu.edu.tr (S ß. Erkoç). Computational Materials Science 122 (2016) 295–300 Contents lists available at ScienceDirect Computational Materials Science journal homepage: www.elsevier.com/locate/commatsci