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Hydrogen Behavior At Crystalline/Amorphous Interface Of Transparent Oxide Semiconductor And Its Effects On Carrier Transport And Crystallization, Julia E. Medvedeva, Kapil Sharma, Bishal Bhattarai, Mariana I. Bertoni

Physics Faculty Research & Creative Works

The role of disorder and particularly of the interfacial region between crystalline and amorphous phases of indium oxide in the formation of hydrogen defects with covalent (In-OH) or ionic (In-H-In) bonding are investigated using ab initio molecular dynamics and hybrid density-functional approaches. The results reveal that disorder stabilizes In-H-In defects even in the stoichiometric amorphous oxide and also promotes the formation of deep electron traps adjacent to In-OH defects. Furthermore, below-room-temperature fluctuations help switch interfacial In-H-In into In-OH, creating a new deep state in the process. This H-defect transformation limits not only the number of free carriers but also the …