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Different physical properties of bi‐alkali pnictogen compounds using density functional theory
Author(s) -
Khan Zeeshan,
Murtaza Ghulam,
Khan Abdul Ahad,
Laref Amel,
Kattan Nessrin A.,
Haneef Muhammad
Publication year - 2021
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.6351
Subject(s) - pnictogen , band gap , alkali metal , ion , ionic bonding , density functional theory , valence (chemistry) , conduction band , lattice (music) , chemistry , lattice constant , ultraviolet , materials science , bulk modulus , condensed matter physics , computational chemistry , optoelectronics , physics , optics , quantum mechanics , organic chemistry , superconductivity , acoustics , diffraction , electron
Summary The bi‐alkali pnictogens XY 2 Z (X and Y = Li, Na, K, Rb, Cs and Z = N, P, As, Sb, Bi) have attracted great attention for modern device applications. However, less effort has been paid to comprehensively investigate the physical properties of most of the compounds that belong to this family. In this work, the structural parameter such as bulk modulus, bond length and lattice constants of these compounds are calculated by suitable Poirier‐Tarantola equation of state. All these compounds show semiconducting nature, with a gap energy range from narrow to the wide band gap. The calculated results of band gap are also comparable with experimental and other theoretical results. The Z anion character is dominant in the valence band, whereas the conduction bands mostly have mixed contributions of ionic states. Anion variations (N to Bi) induces prominent variations in the optical properties. Prominent values of the entire optical responses lie in the visible to ultraviolet energy region indicate that these compounds can be used in electro‐optical and optoelectronic devices.