Influence of noble metals on the electronic and optical properties of LiH hydride: First-principles calculations

Theoretical prediction of structure, electronic and optical properties of VH2 hydrogen storage material

Insights into electronic and optical properties of AGdS2 (A = Li, Na, K, Rb and Cs) ternary gadolinium sulfides

AlH3 hydride is a typical hydrogen storage material due to the high storage, low density and low temperature decomposition temperature, but the structural feature of AlH3 remains controversial. In addition, the optical properties of AlH3 are unclear. In this work, the first‐principles method is used to study the structural, optical and electronic properties of AlH3 hydride. Two possible AlH3 hydrides, viz. rhombohedral and cubic structures are considered. The stability of the rhombohedral AlH3 is demonstrated based on the analysis of phonon dispersion. Moreover, the band gap of rhombohedral and cubic AlH3 is 2.170 and 0.656 eV, respectively. Naturally, the semiconductor feature of AlH3 is related to the band separation of H‐s state and Al‐3p state. The dielectric functional diagram demonstrates the semiconductor properties of AlH3 hydride. Furthermore, it is found that the AlH3 shows the ultraviolet response.

New insight into the structural and physical properties of AlH3

Ternary gadolinium sulfides AGdS2 (A = alkali metals: Na, K, Rb and Cs) show interesting characteristics in optics. The mechanical and thermal properties can influence the mechanical durability and service life of sulfides during the synthesis and application. Hence, we performed an investigation of mechanical and thermal properties of these AGdS2 ternary gadolinium sulfides by performing the first-principles investigations. The elastic anisotropic indices, three-dimensional surface constructions and two-dimensional projections were employed to evaluate the anisotropies in elastic modulus, and the anisotropy in elastic modulus is in the sequence of CsGdS2 > RbGdS2 > KGdS2 > NaGdS2. The thermal properties obtained from elastic properties are anisotropic with the order of CsGdS2 > RbGdS2 > KGdS2 > NaGdS2.

Insight into anisotropies in mechanical and thermal properties of AGdS2 (A = alkali metals) ternary gadolinium sulfides

Electronic Structure, Elastic and Optical Properties of AEuS 2 (A = Na, K, Rb, and Cs) Ternary Sulfides: First-Principles Study

A comparative theoretical investigation of optoelectronic and mechanical properties of KYS2 and KLaS2

We report the results of first-principles calculations regarding the structural parameters, elastic moduli, electronic structure and optical properties of the ternary rhombohedral layered compounds...

Structural, electronic, optical and elastic properties of layered rhombohedral compounds ALaSe2(A=K, Rb): Insights from an ab initio study

Structural stability, mechanical, electronic and optical behaviour of RbXS2 (X = Y and La) under high pressure : A first-principle study

Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS2 (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations

Adel Allal

Papers

Electronic Structure, Elastic and Optical Properties of AEuS 2 (A = Na, K, Rb, and Cs) Ternary Sulfides: First-Principles Study

A comparative theoretical investigation of optoelectronic and mechanical properties of KYS2 and KLaS2

Structural, electronic, optical and elastic properties of layered rhombohedral compounds ALaSe2(A=K, Rb): Insights from an ab initio study

Structural stability, mechanical, electronic and optical behaviour of RbXS2 (X = Y and La) under high pressure : A first-principle study

Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS2 (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations