Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases

作者：Kang Joongoo^*; Park Ji Sang; Stradins Pauls; Wei Su Huai

来源：PHYSICAL REVIEW B, 2017, 96(4): 045203.

DOI：10.1103/PhysRevB.96.045203

Nonequilibrium growth of Si-III-V or Si-II-VI alloys is a promising approach to obtaining optically more active Si-based materials. We propose a new class of nonisovalent Si2AlP (or Si2ZnS) alloys in which the Al-P (or Zn-S) atomic chains are as densely packed as possible in the host Si matrix. As a hybrid of the lattice-matched parent phases, Si2AlP (or Si2ZnS) provides an ideal material system with tunable local chemical orders around Si atoms within the same composition and structural motif. Here, using first-principles hybrid functional calculations, we discuss how the local chemical orders affect the electronic and optical properties of the nonisovalent alloys.

• 出版日期2017-7-13
• 单位北京计算科学研究中心