Zagorac Dejan, Doll Klaus, Zagorac Jelena, Jordanov Dragana, Matović Branko
Institute of Nuclear Sciences Vinca, Materials Science Laboratory, Belgrade University , 11001 Belgrade, Serbia.
Institute of Theoretical Chemistry, University of Stuttgart , 70569 Stuttgart, Germany.
Inorg Chem. 2017 Sep 5;56(17):10644-10654. doi: 10.1021/acs.inorgchem.7b01617. Epub 2017 Aug 24.
Barium sulfide (BaS) is an important precursor to other barium compounds with applications from ceramics and flame retardants to luminous paints and additives, and recent research shows potential technological applications in electrical and optical devices. Under normal conditions, BaS crystallizes in the NaCl type of structure, and with the increase in pressure BaS undergoes a structural phase transition to a CsCl type modification. This study presents modeling of barium sulfide under pressure with special focus on structural aspects and electronic properties. We predict metastable BaS polymorphs which have not yet been observed in the experiment or in previous calculations, and we investigated their vibrational and thermodynamical properties. Furthermore, we investigate the electronic properties of experimentally known structures as well as novel predicted modifications of BaS on ab initio level using Hartree-Fock, GGA-PBE, and the hybrid B3LYP functional. In this way, we address new possibilities of synthesizing BaS and possible band gap tuning which can have great applications in optoelectrical technologies.
硫化钡（BaS）是制备其他钡化合物的重要前驱体，其应用涵盖陶瓷、阻燃剂、发光涂料及添加剂等领域，近期研究表明其在电气和光学器件方面具有潜在的技术应用价值。在正常条件下，BaS以氯化钠型结构结晶，随着压力增加，BaS会发生结构相变，转变为氯化铯型变体。本研究对受压状态下的硫化钡进行建模，特别关注其结构方面和电子性质。我们预测了尚未在实验或先前计算中观察到的亚稳BaS多晶型物，并研究了它们的振动和热力学性质。此外，我们使用哈特里 - 福克方法、广义梯度近似（GGA - PBE）以及杂化B3LYP泛函，在从头算水平上研究了实验已知结构以及BaS的新型预测变体的电子性质。通过这种方式，我们探讨了合成BaS的新可能性以及可能的带隙调控，这在光电技术中具有重要应用。
