Vu Tuan V, Khyzhun Oleg, Myronchuk Galyna L, Denysyuk Mariana, Piskach Lyudmyla, Selezen Andrij O, Radkowska Ilona, Fedorchuk Anatolii O, Petrovska Svitlana S, Tkach Vira A, Piasecki Michał
Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, 70000 Ho Chi Minh City, Vietnam.
Faculty of Mechanical─Electrical and Computer Engineering, School of Technology, Van Lang University, 70000 Ho Chi Minh City, Vietnam.
Inorg Chem. 2023 Oct 16;62(41):16691-16709. doi: 10.1021/acs.inorgchem.3c01756. Epub 2023 Oct 4.
TlHgGeSe crystal was successfully, for the first time, synthesized by the Bridgman-Stockbarger technology, and its electronic structure and peculiarities of optical constants were investigated using both experimental and theoretical techniques. The present X-ray photoelectron spectroscopy measurements show that the TlHgGeSe crystal reveals small moisture sensitivity at ambient conditions and that the essential covalent constituent of the chemical bonding characterizes it. The latter suggestion was supported theoretically by ab initio calculations. The present experiments feature that the TlHgGeSe crystal is a high-resistance semiconductor with a specific electrical conductivity of σ ∼ 10 Ω cm (at 300 K). The crystal is characterized by p-type electroconductivity with an indirect energy band gap of 1.28 eV at room temperature. It was established that a good agreement with the experiments could be obtained when performing first-principles calculations using the modified Becke-Johnson functional as refined by Tran-Blaha with additional involvement in the calculating procedure of the Hubbard amendment parameter U and the impact of spin-orbit coupling (TB-mBJ + + SO model). Under such a theoretical model, we have determined that the energy band gap of the TlHgGeSe crystal is equal to 1.114 eV, and this band gap is indirect in nature. The optical constants of TlHgGeSe are calculated based on the TB-mBJ + + SO model.
首次采用布里奇曼-斯托克巴格技术成功合成了TlHgGeSe晶体，并运用实验和理论技术对其电子结构和光学常数特性进行了研究。当前的X射线光电子能谱测量结果表明，TlHgGeSe晶体在环境条件下显示出较小的湿度敏感性，且化学键的主要共价成分是其特征。后一观点得到了从头算理论计算的支持。当前实验表明，TlHgGeSe晶体是一种高电阻半导体，其电导率σ约为10Ω·cm（在300K时）。该晶体具有p型导电性，室温下间接能带隙为1.28eV。研究发现，当使用经Tran-Blaha修正的改进型Becke-Johnson泛函，并在计算过程中额外引入哈伯德修正参数U和自旋轨道耦合的影响（TB-mBJ++SO模型）进行第一性原理计算时，可与实验取得良好的一致性。在这种理论模型下，我们确定TlHgGeSe晶体的能带隙等于1.114eV，且该能带隙本质上是间接的。基于TB-mBJ++SO模型计算了TlHgGeSe的光学常数。
