Electronic and optical properties of orthorhombic LiInS2 and LiInSe2: A density functional theory investigation

Optical, thermal, electrical, damage, and phase-matching properties of lithium selenoindate

“…First principle calculations still lead to lower values of this direct band-gap [43,44,45], e.g. 2.63 eV in [45].…”

“…The electronic structure of LISe was first studied in [41]. Several first principle calculations appeared more recently [42,43,44,45] in which the effect on some optical properties (through the dielectric constant) is also analyzed.…”

First-principles study of lattice dynamics and thermodynamic properties of LiInX2 (X=S, Se, Te)

“…In theory, the structural, electronic and optical properties of LiInS 2 and LiInSe 2 have been in detail studied [10,11]. It was indicated that a strong hybridization between In -5s, 5p orbits and S -3p (Se -4p) orbits at upper valence bands is the important structural characteristics of these compounds [10]. Basalaev et al studied the chemical bonding and electronic structure of chalcopyrite LiInSe 2 and LiInTe 2 , indicating a donor-acceptor bond peculiarity [12].…”

“…Though the large-size LiInTe 2 crystals with high optical quality have not been successfully grown, the analog compound LiGaTe 2 has been demonstrated to be a promising material for OPO and SHG devices in the mid-IR [8,9]. In theory, the structural, electronic and optical properties of LiInS 2 and LiInSe 2 have been in detail studied [10,11]. It was indicated that a strong hybridization between In -5s, 5p orbits and S -3p (Se -4p) orbits at upper valence bands is the important structural characteristics of these compounds [10].…”

First-principles studies electronic structures and opticalproperties of four new phosphorene polymorphs

“…的物理特性, 能够反映固体能带结构及其他各种光谱 信息 [33] . 4种新型单层磷烯的介电函数虚部ε 2 (ω)曲线 [34,35] . 因为介电函数的虚部ε 2 (ω)与材料的光学吸 收特性有关, 从介电函数谱可推测, 4种新型磷烯在…”