...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Optical Materials >Crystal growth, electronic and optical properties of Tl_2CdSnSe_4, a recently discovered prospective semiconductor for application in thin film solar cells and optoelectronics
【24h】

Crystal growth, electronic and optical properties of Tl_2CdSnSe_4, a recently discovered prospective semiconductor for application in thin film solar cells and optoelectronics

机译：TL_2CDSNSE_4的晶体生长，电子和光学性能，最近发现的薄膜太阳能电池和光电子应用的预期半导体

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A single crystal of the non-centrosymmetric low-temperature modification of Tl2CdSnSe4 (space group I42m) was grown, for the first time, and its electronic and optical properties were studied from both experimental and theoretical viewpoints. The Tl2CdSnSe4 crystal was grown from the solution-melt by vertical BridgmanStockbarger method. Centimeter dimensions of the crystal allow its application in practice. The bandgap energy, E-g = 1.32 eV, estimated from the optical absorption coefficient agrees well with the value of E-g = 1.29 eV calculated from the photosensitivity measurements. X-ray photoelectron spectroscopy (XPS) was used to investigate the electronic structure and charge states of atoms composing the crystal under consideration. To detect the best agreement of the curve of total densities of states (DOS) with the experimental XPS spectrum of valence electrons of Tl2CdSnSe4, we performed theoretical calculations within a density functional theory (DFT) framework treating different models for exchange correlation (XC) potential. Our findings yield that the best agreement of the experimental and theoretical distributions of the valence electronic states is derived when using in the computation procedure for XC potential the modified Becke-Johnson potential in the form of Tran-Blaha (TB-mBJ), which involves also the Hubbard parameter U for strongly correlated d electrons and spin-orbit coupling (SOC) effect (TB-mBJ + U + SOC model). Based on this approach, we calculated partial densities of states, energy band dispersion, and main optical constants of Tl2CdSnSe4. Importantly, the TB-mBJ + U + SOC model reveals the Eg value which is close to those determined experimentally; therefore, scissors correction adjustment is not required when performing DFT calculations of the optical constants in such a case. The present experimental XPS measurements of the treated with middle-energy Ar+-ions Tl2CdSnSe4 crystal surface and the theoretical DFT calculations data indicate, in spite of its rather hazardous chemical elements, thallium and cadmium, the crystal surface is rather stable and, coupled with suitable energy band gap, makes quaternary selenide under discussion a very promising material for using in thin film solar cells and optoelectronics as well as in highly efficient photocatalytic devices.
机译：第一次生长了TL2CDSNSE4（空间组I42M）的非离心机低温改性的单晶，并从两种实验和理论观点中研究了其电子和光学性质。通过垂直BridGmanstockBarger方法从溶液熔体生长TL2CDSNSE4晶体。晶体的厘米尺寸可以在实践中应用。从光学吸收系数估计的带隙能量E-G = 1.32eV与从光敏测量计算的E-G = 1.29eV的值吻合良好。 X射线光电子能谱（XPS）用于研究所考虑的构成晶体的原子的电子结构和电荷状态。为了通过TL2CDSNSE4的实验XPS谱检测状态（DOS）的总密度曲线曲线的最佳协议，我们在处理不同模型的密度泛函理论（DFT）框架内进行了理论计算，处理了交换相关性（XC）电位。我们的调查结果产生，在XC潜在的计算程序中使用Tran-Blaha（TB-MBJ）形式的改进的BECKE-JOHNSON潜力时，获得了价值电子国家的实验和理论分布的最佳协议。此外，Hubbard参数U用于强相关的D电子和旋转轨道耦合（SOC）效应（TB-MBJ + U + SoC模型）。基于这种方法，我们计算了TL2CDSNSE4的状态，能带分散和主光学常数的部分密度。重要的是，TB-MBJ + U + SOC模型揭示了靠近实验确定的值的价值;因此，当在这种情况下执行光学常数的DFT计算时，不需要剪刀校正调整。用中能量Ar + --ions TL2CDSNSE4晶体表面处理的本实验XPS测量和理论DFT计算数据，尽管其相当危险的化学元素，铊和镉，晶体表面相当稳定，并与合适的相连能带隙，进行季硒酰胺，讨论薄膜太阳能电池和光电子中使用的非常有希望的材料以​​及高效的光催化装置。

著录项

  • 来源
    《Optical Materials》 |2021年第1期|110656.1-110656.12|共12页
  • 作者

    Vu Tuan V.; Lavrentyev A. A.; Gabrelian B. V.; Selezen A. O.; Piskach L. V.; Myronchuk G. L.; Denysyuk M.; Tkach V. A.; Pham Khang D.; Khyzhun O. Y.;

  • 作者单位

    Ton Duc Thang Univ Inst Computat Sci Div Computat Phys Ho Chi Minh City Vietnam|Ton Duc Thang Univ Fac Elect & Elect Engn Ho Chi Minh City Vietnam;

    Don State Tech Univ Dept Elect Engn & Elect 1 Gagarin Sq Rostov Na Donu 344010 Russia;

    Don State Tech Univ Dept Computat Tech & Automated Syst Software 1 Gagarin Sq Rostov Na Donu 344010 Russia;

    Lesya Ukrainka Eastern European Natl Univ Dept Chem & Technol 13 Voli Ave UA-43025 Lutsk Ukraine;

    Lesya Ukrainka Eastern European Natl Univ Dept Chem & Technol 13 Voli Ave UA-43025 Lutsk Ukraine;

    Lesya Ukrainka Eastern European Natl Univ Dept Expt Phys & Informat Measuring Technol 13 Voli Ave UA-43025 Lutsk Ukraine;

    Lesya Ukrainka Eastern European Natl Univ Dept Expt Phys & Informat Measuring Technol 13 Voli Ave UA-43025 Lutsk Ukraine;

    Natl Acad Sci Ukraine Frantsevych Inst Problems Mat Sci 3 Krzhyzhanivsky St UA-03142 Kiev Ukraine;

    Mil Inst Mech Engn Hanoi Vietnam;

    Lesya Ukrainka Eastern European Natl Univ Dept Expt Phys & Informat Measuring Technol 13 Voli Ave UA-43025 Lutsk Ukraine|Natl Acad Sci Ukraine Frantsevych Inst Problems Mat Sci 3 Krzhyzhanivsky St UA-03142 Kiev Ukraine;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Electronic structure; ab initio band-structure calculations; Single crystals; Chalcogenides; Bandgap energy; Optical materials;

    机译：电子结构;AB Initio带结构计算;单晶;硫属元素化物;带隙能量;光学材料;

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号