Tuning electronic structure and optical properties of monolayer GeAs and GeAs2 by alloying with nitrogen and phosphorus elements
2021; Elsevier BV; Volume: 614; Linguagem: Inglês
10.1016/j.physb.2021.413033
ISSN1873-2135
AutoresLeihao Feng, Jiating Lu, Xi Zhang, Gang Xiang,
Tópico(s)Quantum Dots Synthesis And Properties
ResumoThe structural, electronic and optical properties of nitrogen (N)/phosphorus (P) alloyed GeAs and GeAs2 monolayers were investigated by first-principles calculations. Our calculations show that the indirect-to-direct bandgap transition of GeAs and GeAs2 monolayers can be realized by N/P doping, owing to the doping induced valence band maximum location movement from Г→Ѕ interval to Г. The N/P doping can tune the bandgaps of GeAs and GeAs2 monolayers due to the band anti-crossing effect between extended conduction band states and localized N/P resonant states. The carrier effective mass of GeAs and GeAs2 monolayers can also be tuned by N/P doping. Notably, N/P doped GeAs and GeAs2 monolayers all have strong visible absorption (beyond 105 cm−1). Our results may be useful for the design, synthesis and applications of N/P doped GeAs and GeAs2 monolayers for future electronic and optoelectronic devices.
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