Structural, electronic, optical and thermoelectric properties of quaternary semiconductor materials CsLnCdTe₃ (Ln = La, Pr, Nd and Sm) are investigated using density functional theory. Structural parameters such as lattice constants, bulk modulii and bond lengths are found to be consistent with experimental data. The calculated electronic energy band gaps of CsLaCdTe₃, CsPrCdTe₃, CsNdCdTe₃ and CsSmCdTe₃ are 1.55 eV, 1.12 eV, 1.23 eV and 1.08 eV. Band gap energies of these compounds exhibit an obvious redshift compared to the base material CdTe (1.59 eV). The optical parameters reveal that these compounds are good dielectric materials. The Seebeck effect, electrical and thermal conductivities and power factor reveal that these compounds are p-type semiconductors.

利用密度泛函理论研究了四元半导体材料CsLnCdTe ₃（Ln = La，Pr，Nd和Sm）的结构，电子，光学和热电性质。发现诸如晶格常数，本体模量和键长的结构参数与实验数据一致。计算出的CsLaCdTe ₃，CsPrCdTe ₃，CsNdCdTe ₃和CsSmCdTe _3的电子能带隙分别为1.55 eV，1.12 eV，1.23 eV和1.08 eV。与基础材料CdTe（1.59 eV）相比，这些化合物的带隙能表现出明显的红移。光学参数表明这些化合物是良好的介电材料。塞贝克效应，电导率和导热率以及功率因数表明，这些化合物是p型半导体。