BaCuSiTe3: A Noncentrosymmetric Semiconductor with CuTe4 Tetrahedra and Ethane-like Si2Te6 Units

Parisa Jafarzadeh; Luke T Menezes; Mengyang Cui; Abdeljalil Assoud; Weiguo Zhang; P Shiv Halasyamani; Holger Kleinke

doi:10.1021/acs.inorgchem.9b01608

BaCuSiTe₃: A Noncentrosymmetric Semiconductor with CuTe₄ Tetrahedra and Ethane-like Si₂Te₆ Units

Inorg Chem. 2019 Sep 3;58(17):11656-11663. doi: 10.1021/acs.inorgchem.9b01608. Epub 2019 Aug 20.

Authors

Parisa Jafarzadeh¹, Luke T Menezes¹, Mengyang Cui¹, Abdeljalil Assoud¹, Weiguo Zhang², P Shiv Halasyamani², Holger Kleinke¹

Affiliations

¹ Department of Chemistry and Waterloo Institute for Nanotechnology , University of Waterloo , Waterloo , ON , Canada N2L 3G1.
² Department of Chemistry , University of Houston , Houston , Texas 77204-5003 , United States.

PMID: 31430142
DOI: 10.1021/acs.inorgchem.9b01608

Abstract

BaCuSiTe₃ was prepared from the elements in a solid-state reaction at 973 K, followed by slow cooling to room temperature. This telluride adopts a new, hitherto unknown structure type, crystallizing in the noncentrosymmetric space group Pc with a = 7.5824(1) Å, b = 8.8440(1) Å, c = 13.1289(2) Å, β = 122.022(1)°, and V = 746.45(2) Å³ (Z = 4). The structure consists of a complex network of two-dimensionally connected CuTe₄ tetrahedra and ethane-like Si₂Te₆ units with a Si-Si bond. This semiconducting material has an optical band gap of 1.65 eV and a low thermal conductivity of 0.50 W m^-1 K^-1 at 300 K. Calculations of its optical properties revealed a moderate birefringence of 0.23 and a second-order harmonic generation response of d_eff = 3.4 pm V^-1 in the static limit.