卤化物
激子
带隙
电子结构
从头算
结合能
从头算量子化学方法
电子能带结构
电介质
分子物理学
化学
材料科学
无机化学
计算化学
原子物理学
作者
Ioannis Koutselas,L. Ducasse,George C. Papavassiliou
标识
DOI:10.1088/0953-8984/8/9/012
摘要
Band-structure calculations, semiempirical as well as ab initio, have been applied to study the electronic band gap of the new exotic natural low-dimensional MX systems (where M = Pb or Sn and X = I, Br or Cl). Moreover, variational calculations are employed to calculate the excitonic binding energies, whose amplification is due not only to the quantum confinement of the excitons but also to a dielectric enhancement effect. A single set of semiempirical parameters is sought to describe the materials; comparison of the calculations with experimental data shows this to be successful in the case of the PbI- and PbBr-containing compounds. .
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